acompound

General Compound Information
BXGC Id	BXGC0036490
Compound Name	(20S)-Protopanaxadiol
Structure
Formula	C30H52O3
InchiKey	PYXFVCFISTUSOO-HKUCOEKDSA-N
SMILES	CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C
Inchi	InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1
IUPAC	(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Molecular Weight	460.39
Pubchem Id	11213350
Chembl Id	CHEMBL375563

Targets of Information Source

DrugBank

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
reviewed	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed		PTPN1	-	23600	-	-

CHEMBL

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
Q14790	BXGT013505	Caspase-8	reviewed	Enzyme	CASP8	Activity	-	-	-
P55211	BXGT011111	Caspase-9	reviewed	Enzyme	CASP9	Activity	-	-	-
P42574	BXGT010317	Caspase-3	reviewed	Enzyme	CASP3	Activity	-	-	-
P08183	BXGT006741	ATP-dependent translocase ABCB1	reviewed	Transporter	ABCB1	Inhibition	-	-	-
O70536	BXGT005069	Sterol O-acyltransferase 1	reviewed	-	Soat1	IC50	'='	30000	nM
Q02769	BXGT012668	Squalene synthase	reviewed	-	Fdft1	Inhibition	'='	20	%
P55210	BXGT011110	Caspase-7	reviewed	Enzyme	CASP7	Activity	-	-	-
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	IC50	'='	23600	nM
Q96EB6	BXGT019646	NAD-dependent protein deacetylase sirtuin-1	reviewed	Epigenetic regulator	SIRT1	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00956	Passiflora incarnata	Passiflora incarnata	Medicinal Plant
BXGF01157	Alstonia muelleriana	Alstonia muelleriana	Others
BXGF01205	Dacrydium cupressinum	Dacrydium cupressinum	Medicinal Plant
BXGF01279	Coleostephus myconis	Coleostephus myconis	Medicinal Plant
BXGF01448	Trigonella grandiflora	Trigonella grandiflora	Others
BXGF01505	Gynostemma pentaphyllum	Gynostemma pentaphyllum	Medicinal Plant
BXGF01554	Nicotiana undulata	Nicotiana undulata	Others
BXGF01821	Artemisia cina	Artemisia cina	Medicinal Plant
BXGF02276	Synotis alata	Synotis alata	Others
BXGF02757	Tripolium pannonicum	Tripolium pannonicum	Others
BXGF02925	Coreopsis nodosa	Coreopsis nodosa	Others
BXGF03130	Panax quinquefolius	Panax quinquefolius	Medicinal Plant
BXGF03180	Uvaria calamistrata	Uvaria calamistrata	Medicinal Plant
BXGF03348	Panax notoginseng	Panax notoginseng	Medicinal Plant
BXGF03508	Haematococcus lacustris	Haematococcus lacustris	Others
BXGF04820	Panax ginseng	Panax ginseng	0
BXGF05413	Glycine tomentella	Glycine tomentella	Human Edible Plant
BXGF05817	Panax schinseng	Panax schinseng	Others
BXGF05944	Senecio paludaffinis	Senecio paludaffinis	Others
BXGF06171	Dahlia pinnata	Dahlia pinnata	Medicinal Plant

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}