acompound

Showing entry for 22Beta-Senecioyloxy-3-Oxo-Olean-12-En-28-Oic Acid

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0053029
Compound Name	22Beta-Senecioyloxy-3-Oxo-Olean-12-En-28-Oic Acid
Structure
Formula	C35H52O5
InchiKey	VYPAPFHUHDWCBI-QQAPFUPGSA-N
SMILES	CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)C
Inchi	InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1
IUPAC	(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Molecular Weight	552.38
Pubchem Id	15560077
Chembl Id	CHEMBL2413418

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
Q04206	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	IC50	'='	1560	nM
P19838	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	IC50	'='	1560	nM
Q00653	BXGT012541	Nuclear factor NF-kappa-B p100 subunit	reviewed	Transcription factor	NFKB2	IC50	'='	1560	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01748	Dacryodes normandii	Dacryodes normandii	Others
BXGF01790	Riccia fluitans	Riccia fluitans	Others
BXGF02716	Lantana camara	Lantana camara	Medicinal Plant
BXGF05639	Mulguraea tridens	Mulguraea tridens	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}