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222k
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int64
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460
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int64
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2.87k
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72
163M
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stringlengths
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5 values
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stringclasses
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5.77k
139M
inchi_key
float64
iupac_verified
stringclasses
5 values
partner_match_method
stringclasses
2 values
PYRIDOXINE
Triticum aestivum
Analgesic
50 mg day
7,084
63
106
18
1,054
CC1=NC=C(C(=C1O)CO)CO
discrete_phytochemical
name_based_with_cid
null
null
null
null
LINALOOL
Zea mays
Allergenic
null
4,770
1
143
39
6,549
CC(=CCCC(C)(C=C)O)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
IRISOLIDONE-7-O-BETA-D-GLUCOSIDE
Pueraria montana subsp. var. lobata
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
LIPASE
Musa x paradisiaca
null
null
47,150
13
0
214
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
CHOLINE
Medicago sativa subsp. sativa
Antialzheimeran
5-16 g/man/day
48,407
133
108
145
305
C[N+](C)(C)CCO
discrete_phytochemical
name_based_with_cid
null
null
null
null
MYRISTIC-ACID
Lablab purpureus
Cancer-Preventive
null
2,397
0
0
0
11,005
CCCCCCCCCCCCCC(=O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
BETA-SITOSTENONE
Croton lechleri
null
null
31
0
12
0
5,484,202
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
COLADONIN
Ferula assa-foetida
null
null
4
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
N-HEPTACOSANE
Plantago ovata
null
null
19
0
0
0
11,636
CCCCCCCCCCCCCCCCCCCCCCCCCCC
discrete_phytochemical
name_based_with_cid
null
null
null
null
DIHYDROQUERCETIN
Equisetum arvense
Antimutagenic
ID50=50-100 nM
508
0
0
5
439,533
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
PROPANOLAMINE
Musa x paradisiaca
null
null
94
0
0
0
9,086
C(CN)CO
discrete_phytochemical
name_based_with_cid
null
null
null
null
VITAMIN-B-2
Glycine max
null
null
776
0
0
0
493,570
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
CITRONELLAL
Eucalyptus oviformis
Allergenic
null
621
0
80
9
7,794
CC(CCC=C(C)C)CC=O
discrete_phytochemical
name_based_with_cid
null
null
null
null
ALPHA-PINENE
Ocimum kilimandscharicum
Allelochemic
null
4,248
3
63
15
6,654
CC1=CCC2CC1C2(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
(+)-VALINE
Citrullus lanatus
null
null
33,441
0
0
0
6,287
CC(C)C(C(=O)O)N
discrete_phytochemical
name_based_with_cid
null
null
null
null
CADINENE
Populus balsamifera
Antifeedant
null
625
0
0
2
3,032,853
CC1CCC(C2C1C=CC(C2)C)C(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
3-HYDROXY-5,8-EPOXY-5,8-DIHYDRO-8'-APO-BETA-CAROTEN-8'-AL
Citrus sinensis
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
BETA-CARYOPHYLLENE
Mentha aquatica
null
null
2,389
6
56
17
5,281,515
CC1=CCCC(=C)C2CC(C2CC1)(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
CATECHIN-TANNIN
Agrimonia eupatoria
null
null
1
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
MELILOTIN
Melilotus officinalis
Antiaggregant
null
1
0
0
0
660
C1CC(=O)OC2=CC=CC=C21
discrete_phytochemical
name_based_with_cid
null
null
null
null
3-GLUCOSYLQUERCETIN
Centella asiatica
null
null
0
0
396
0
5,280,804
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
LINALOOL
Crocus sativus
Allergenic
null
4,770
1
143
39
6,549
CC(=CCCC(C)(C=C)O)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
RESIN
Piper nigrum
null
null
81,601
289
0
null
null
null
complex_mixture
name_based_invalidated
5,770
null
null
name_join
ETHYL-MALTOL
Passiflora incarnata
null
null
103
0
0
0
21,059
CCC1=C(C(=O)C=CO1)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
CUCURBIC-ACID-GLUCOSIDE
Cucurbita pepo
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
ALPHA-TERPINEOL
Eucalyptus incrassata
Anticariogenic
MIC=800-1,600 ug/ml
1,225
0
71
5
17,100
CC1=CCC(CC1)C(C)(C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
PANAXOSIDE-A
Panax ginseng
null
null
0
0
0
0
441,923
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
ALPHA-TERPINEOL
Callicarpa americana
Anticariogenic
MIC=800-1,600 ug/ml
1,225
0
71
5
17,100
CC1=CCC(CC1)C(C)(C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
CANNABIDIVAROLIC-ACID
Cannabis sativa
null
null
0
0
0
0
59,444,387
CCCC1=CC(=C(C(=C1C(=O)O)O)C2C=C(CCC2C(=C)C)C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
PHYTOSTEROLS
Zea mays
Antiprostatotic
null
3,576
11
0
20
null
null
substance_class
name_based_no_cid
222,284
null
null
name_join
INDOLE
Sambucus nigra
Anticariogenic
MIC=800 ug/ml
37,693
10
91
174
798
C1=CC=C2C(=C1)C=CN2
discrete_phytochemical
name_based_with_cid
null
null
null
null
ETHYL-ISOVALERATE
Artemisia salsoloides
FLavor
FEMA 5-450
74
0
0
0
7,945
CCOC(=O)CC(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
HCN
Acacia farnesiana
Antiasthmatic
null
0
0
0
18
768
C#N
generic_ambiguous
name_based_with_cid
null
null
null
null
2-HYDROXYARCTIIN
Carthamus tinctorius
null
null
1
0
0
0
157,009,895
COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC
discrete_phytochemical
name_based_with_cid
null
null
null
null
MYRISTOLEIC-ACID
Carica papaya
Antioxidant
IC60=60
139
0
0
0
5,281,119
CCCCC=CCCCCCCCC(=O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
METHYL-EUGENOL
Hyssopus officinalis
Anesthetic
null
443
0
0
4
7,127
COC1=C(C=C(C=C1)CC=C)OC
discrete_phytochemical
name_based_with_cid
null
null
null
null
BETA-CRYPTOXANTHIN
Daucus carota
Colorant
null
1,623
1
0
0
5,281,235
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
SINIGRIN
Lepidium meyenii
Cancer-Preventive
null
445
0
0
0
6,911,854
C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
DEMETHYOPTEROCARPIN
Andira inermis
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
RESINS
Melilotus alba
null
null
23,820
4
0
null
null
null
complex_mixture
name_based_invalidated
6,850,749
null
(2R,6S,7R,10S)-10-hydroxy-6-(hydroxymethyl)-6-methyltricyclo[5.3.1.01,5]undec-8-ene-2,8-dicarboxylic acid;9,10,15-trihydroxypentadecanoic acid
name_join
LINOLEIC-ACID
Persea americana
AntiMS
null
23,108
0
0
0
5,280,450
CCCCCC=CCC=CCCCCCCCC(=O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
PANAXYDOL
Panax quinquefolius
Cytotoxic
ED50=0.02-16.4 ug/ml
54
0
0
0
126,312
CCCCCCCC1C(O1)CC#CC#CC(C=C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
(E,E)-2,4-HEPTADIENAL
Callicarpa americana
null
null
115
0
0
0
5,283,321
CCC=CC=CC=O
discrete_phytochemical
name_based_with_cid
null
null
null
null
ARSENIC
Juglans cinerea
Anorexic
null
41,381
139
23
247
5,359,596
[As]
inorganic_element
name_based_with_cid
null
null
null
null
DELTA-TERPINEOL
Eucalyptus leucoxylon
null
null
6
0
0
0
81,722
CC(C)(C1CCC(=C)CC1)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
EO
Vitex agnus-castus
null
null
0
0
0
172
null
null
complex_mixture
name_based_no_cid
null
null
null
null
TENUIGENIN
Polygala senega
null
null
43
0
0
0
12,442,762
CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CCl)C(=O)O)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
N-ACETYL-HEXOSAMIDASE
Carica papaya
Bacteriolytic
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
ASCORBIC-ACID
Artemisia vulgaris
Acidulant
FEMA 6,000
42,639
0
0
0
9,888,239
C(C(C1C(C(=O)C(=O)O1)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
GANODEROL-A
Ganoderma lucidum
null
null
6
0
0
0
13,934,284
CC(CCC=C(C)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
GALLOCATECHIN
Rosa canina
null
null
859
0
73
5
65,084
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
GAMBIRIIN-B3
Uncaria catechu
Antiherpetic
null
0
0
0
0
46,173,996
C1C(C(OC2=CC3=C(C(C(O3)CC4=C(C=C(C=C4O)O)O)C5=CC(=C(C=C5)O)O)C(=C21)O)C6=CC(=C(C=C6)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
VIT-K
Lagochilus inebrians
null
null
51
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
ADENOSINE
Panax ginseng
Antiaggregant
null
134,798
120
725
273
60,961
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N
discrete_phytochemical
name_based_with_cid
null
null
null
null
CARVACROL-METHYL-ETHER
Origanum sipyleum
null
null
29
0
0
0
80,790
CC1=C(C=C(C=C1)C(C)C)OC
discrete_phytochemical
name_based_with_cid
null
null
null
null
4,6,7-TRIMETHOXY-5-METHYLCOUMARIN
Leonotis nepetaefolia
null
null
0
0
0
0
54,025,699
CC1=C2C(=CC(=C1OC)OC)OC(=O)C=C2OC
discrete_phytochemical
name_based_with_cid
null
null
null
null
GALLIC-ACID
Myrtus communis
ACE-Inhibitor
IC50=7.7 mM/l
13,122
0
0
0
370
C1=C(C=C(C(=C1O)O)O)C(=O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
SCOULERINE
Glaucium flavum
null
null
90
0
75
1
22,955
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
EO
Pogostemon cablin
null
null
0
0
0
172
null
null
complex_mixture
name_based_no_cid
null
null
null
null
DI-O-METHYLDAIDZEIN
Pueraria montana subsp. var. lobata
null
null
2
0
0
0
136,419
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC
discrete_phytochemical
name_based_with_cid
null
null
null
null
APIGENIN-7-GLUCOSIDE
Paeonia suffruticosa
null
null
115
0
0
0
5,280,704
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
COUMARIN
Trifolium pratense
Allelochemic
IC100=2 mM
15,665
3
2,331
42
323
C1=CC=C2C(=C1)C=CC(=O)O2
discrete_phytochemical
name_based_with_cid
null
null
null
null
11-METHOXY-12-HYDROXY-DEHYDROKAWAIN
Piper methysticum
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
AROMADENDRENE
Satureja montana
Antiseptic
null
149
0
0
0
11,095,734
CC1CCC2C1C3C(C3(C)C)CCC2=C
discrete_phytochemical
name_based_with_cid
null
null
null
null
ALPHA-LIMONENE
Agastache rugosa
null
null
11
0
0
0
22,311
CC1=CCC(CC1)C(=C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
BETA-PHELLANDRENE
Mentha pulegium
Expectorant
null
450
0
4
0
11,142
CC(C)C1CCC(=C)C=C1
discrete_phytochemical
name_based_with_cid
null
null
null
null
RIBOFLAVIN
Senna alexandrina
Antiarabiflavinotic
2-10 mg/day orl
13,392
111
171
40
493,570
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
COUMARIN
Ptychopetalum olacoides
Allelochemic
IC100=2 mM
15,665
3
2,331
42
323
C1=CC=C2C(=C1)C=CC(=O)O2
discrete_phytochemical
name_based_with_cid
null
null
null
null
3-HYDROXY-2'CHLORO-N-DEMETHYL-DIAZEPAM
Solanum tuberosum
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
CICHORIIN
Nicotiana tabacum
Antiaggregant
null
23
0
0
0
442,101
C1=CC(=O)OC2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
ASPIDOSPERMINE
Aspidosperma quebracho-blanco
Antiseptic
null
33
0
65
1
227,613
CCC12CCCN3C1C4(CC3)C(CC2)N(C5=C4C=CC=C5OC)C(=O)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
OCT-1-EN-3-OL
Citrullus lanatus
null
null
53
0
0
0
18,827
CCCCCC(C=C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
CARNOSOLIC-ACID
Salvia officinalis
AntiHIV
IC90=0.32 ug/ml
0
0
0
0
11,566,445
CC(C)C1=C(C(=C2C(=C1)C(CC3C2(CCCC3(C)C)C(=O)O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
SECOISOLARICIRESINOL
Linum usitatissimum
Cancer-Preventive
null
693
5
103
3
65,373
COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)CO)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
LINOLENIC-ACID
Centaurium erythraea
null
null
12,431
0
0
0
5,280,934
CCC=CCC=CCC=CCCCCCCCC(=O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
BETA-SITOSTEROL
Phyllanthus emblica
Androgenic
null
5,284
3
334
2
222,284
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
1-METHYL-3-(PROP-2-ENYL)-TRISULFANE
Allium sativum var. sativum
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
TERPINEN-4-OL
Foeniculum vulgare
Antiallergic
null
781
2
0
4
11,230
CC1=CCC(CC1)(C(C)C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
CHRYSOPHANOL
Fallopia japonica
Antiseptic
null
770
0
198
1
10,208
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O
discrete_phytochemical
name_based_with_cid
null
null
null
null
7-OCTEN-4-OL
Glycine max
null
null
1
0
0
0
40,923
CCCC(CCC=C)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
STIGMASTEROL
Ophiopogon japonicus
Antihepatotoxic
null
2,855
0
125
3
5,280,794
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
SYRINGIC-ACID
Juglans nigra
Antioxidant
IC39=30 ppm
1,406
0
0
0
10,742
COC1=CC(=CC(=C1O)OC)C(=O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
METHYLEPHEDRINE
Ephedra sinica
null
null
217
0
9
0
64,782
CC(C(C1=CC=CC=C1)O)N(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
EO
Thymus zygis subsp. sylvestris
null
null
0
0
0
172
null
null
complex_mixture
name_based_no_cid
null
null
null
null
PROTOCATECHUIC-ACID
Capsella bursa-pastoris
Antiarrhythmic
null
2,680
0
0
0
72
C1=CC(=C(C=C1C(=O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
P-CYMENE
Origanum vulgare
Analgesic
null
2,402
0
45
8
7,463
CC1=CC=C(C=C1)C(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
ORTHOCYMOL
Vitex agnus-castus
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
null
null
null
null
DIMETHYL-AMINE
Vitis vinifera
Coleoptophile
null
122
0
10
0
674
CNC
discrete_phytochemical
name_based_with_cid
null
null
null
null
METHYL-VINYL-KETONE
Cinnamomum camphora
null
null
384
0
0
0
6,570
CC(=O)C=C
discrete_phytochemical
name_based_with_cid
null
null
null
null
TURMERONE
Curcuma longa
Choleretic
null
218
0
12
2
14,367,555
CC1=CCC(=CC1)C(C)CC(=O)C=C(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
RAFFINOSE
Vigna radiata
Flatugenic
null
3,213
0
34
12
439,242
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O)O)O)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
D-LIMONENE
Peucedanum ostruthium
Anticancer (Breast)
8,000 mg/kg
1,454
4
433
19
440,917
CC1=CCC(CC1)C(=C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
THREONINE
Cicer arietinum
Antioxidant?
null
51,487
4
53
158
6,288
CC(C(C(=O)O)N)O
discrete_phytochemical
name_based_with_cid
null
null
null
null
M-MENTHA-1,3(8)-DIENE
Pinus sylvestris
null
null
0
0
0
0
524,200
CC1=CC(=C(C)C)CCC1
discrete_phytochemical
name_based_with_cid
null
null
null
null
GLUTAMIC-ACID
Lens culinaris
Antialkali?
500-1,000 mg/day/orl/man
28,787
0
0
0
33,032
C(CC(=O)O)C(C(=O)O)N
discrete_phytochemical
name_based_with_cid
null
null
null
null
BICYCLOGERMACRENE
Eucalyptus porosa
null
null
342
0
1
0
13,894,537
CC1=CCCC(=CC2C(C2(C)C)CC1)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
(+)-NEOPSEUDOEPHEDRINE?
Ephedra nevadensis
null
null
0
0
0
0
null
null
discrete_phytochemical
name_based_no_cid
441,457
null
null
name_join
RHODOXANTHIN
Taxus baccata
Colorant
null
33
0
0
0
5,281,251
CC1=CC(=O)CC(C1=CC=C(C)C=CC=C(C)C=CC=CC(=CC=CC(=CC=C2C(=CC(=O)CC2(C)C)C)C)C)(C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
RUBIXANTHIN
Ficus carica
Colorant
null
20
0
0
0
5,281,252
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C
discrete_phytochemical
name_based_with_cid
null
null
null
null
EO
Capsicum annuum
null
null
0
0
0
172
null
null
complex_mixture
name_based_no_cid
null
null
null
null