acompound

Showing entry for 12-Epi-O-Deacetyl-19-Deoxyscalarin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0013757
Compound Name	12-Epi-O-Deacetyl-19-Deoxyscalarin
Structure
Formula	C25H38O3
InchiKey	XJAQPGLKAWWKLX-JBPGZYRBSA-N
SMILES	O=C1OC[C@H]2C1=CC[C@@H]1[C@]2(C)[C@H](O)C[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C
Inchi	InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)17(22)9-12-24(4)18-8-7-15-16(14-28-21(15)27)25(18,5)20(26)13-19(23)24/h7,16-20,26H,6,8-14H2,1-5H3/t16-,17-,18-,19+,20+,23-,24-,25+/m0/s1
IUPAC	(5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one
Molecular Weight	386.28
Pubchem Id	10572244
Chembl Id	CHEMBL250263

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	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	-	31600	-	-

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
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	IC50	'='	31600	nM
Q96RI1	BXGT019727	Bile acid receptor	reviewed	Nuclear receptor	NR1H4	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF05207	Albizia adinocephala	Albizia adinocephala	Others
BXGF05412	Pimpinella aurea	Pimpinella aurea	Others

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}