acompound

Showing entry for Alisol B

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0025979
Compound Name	Alisol B
Structure
Formula	C30H48O4
InchiKey	GBJKHDVRXAVITG-VAIYFDFZSA-N
SMILES	O[C@H]1CC2=C(CC[C@@]2([C@@]2(C1[C@@]1(C)CCC(=O)C(C1CC2)(C)C)C)C)[C@@H](C[C@@H]([C@H]1OC1(C)C)O)C
Inchi	InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22?,24?,25-,28+,29+,30+/m1/s1
IUPAC	(8S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular Weight	472.36
Pubchem Id	44144281
Chembl Id	CHEMBL421220

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

n.a

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

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
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	7307	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	20596	nM
Q13148	BXGT013318	TAR DNA-binding protein 43	reviewed	-	TARDBP	Potency	-	35481	nM
P84022	BXGT012027	Mothers against decapentaplegic homolog 3	reviewed	Transcription factor	SMAD3	Potency	-	15848	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	14581	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	20596	nM
O75874	BXGT005157	Isocitrate dehydrogenase [NADP] cytoplasmic	reviewed	-	IDH1	Potency	-	29092	nM
Q99700	BXGT019949	Ataxin-2	reviewed	Nucleic acid binding	ATXN2	Potency	-	25118	nM
O95398	BXGT005378	Rap guanine nucleotide exchange factor 3	reviewed	Enzyme modulator	RAPGEF3	Potency	-	79432	nM
P43220	BXGT010367	Glucagon-like peptide 1 receptor	reviewed	G-protein coupled receptor	GLP1R	Potency	-	28183	nM
O95398	BXGT005378	Rap guanine nucleotide exchange factor 3	reviewed	Enzyme modulator	RAPGEF3	Potency	-	17782	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04955	Alisma orientalis	Alisma orientalis	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}