acompound

Showing entry for (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-Pentamethyl-17-[(2S,4R,5S)-4,5,6-Trihydroxy-6-Methylheptan-2-Yl]-1,2,5,6,9,11,12,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-One

General Compound Information
BXGC Id	BXGC0052595
Compound Name	(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-Pentamethyl-17-[(2S,4R,5S)-4,5,6-Trihydroxy-6-Methylheptan-2-Yl]-1,2,5,6,9,11,12,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-One
Structure
Formula	C30H50O4
InchiKey	DCGUKHULKAAOPB-QBLSGNHRSA-N
SMILES	O[C@@H]([C@@H](C(O)(C)C)O)C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
Inchi	InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1
IUPAC	(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Molecular Weight	474.37
Pubchem Id	12004524
Chembl Id	CHEMBL1508930

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

57506

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	BXGT007576	Streptokinase A	reviewed		ska	-	-	-	150000

CHEMBL

CHEMBL1508930

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
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	25118	nM
Q13315	BXGT013339	Serine-protein kinase ATM	reviewed	Kinase	ATM	Potency	'='	35481	nM
Q03164	BXGT012700	Histone-lysine N-methyltransferase 2A	reviewed	-	KMT2A	Potency	'='	14125	nM
O00255	BXGT003903	Menin	reviewed	-	MEN1	Potency	'='	14125	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	4466	nM
P06746	BXGT006496	DNA polymerase beta	reviewed	Enzyme	POLB	Potency	'='	89125	nM
Q03431	BXGT012714	Parathyroid hormone/parathyroid hormone-related peptide receptor	reviewed	G-protein coupled receptor	PTH1R	Potency	-	50118	nM
P10636	BXGT007596	Microtubule-associated protein tau	reviewed	-	MAPT	Potency	'='	11220	nM
P42858	BXGT010341	Huntingtin	reviewed	-	HTT	Potency	'='	35481	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	7307	nM
P63092	BXGT011495	Guanine nucleotide-binding protein G(s) subunit alpha isoforms short	reviewed	-	GNAS	Potency	-	2238	nM
P25779	BXGT009067	Cruzipain	reviewed	-		Potency	'='	25118	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	6513	nM
P10520	BXGT007576	Streptokinase A	reviewed	-	ska	EC50	'='	2455	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	3264	nM
Q16637	BXGT013646	Survival motor neuron protein	reviewed	Epigenetic regulator	SMN1	Potency	'='	25118	nM
P10520	BXGT007576	Streptokinase A	reviewed	-	ska	EC50	'>'	150000	nM
P84022	BXGT012027	Mothers against decapentaplegic homolog 3	reviewed	Transcription factor	SMAD3	Potency	-	11220	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	20596	nM
Q99700	BXGT019949	Ataxin-2	reviewed	Nucleic acid binding	ATXN2	Potency	-	39810	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02043	Ailanthus altissima	Ailanthus altissima	Medicinal Plant
BXGF03179	Eurycoma sp.	Eurycoma sp.	Others
BXGF03427	Phellodendron chinense	Phellodendron chinense	Medicinal Plant
BXGF03874	Turraea nilotica	Turraea nilotica	Medicinal Plant
BXGF04188	Walsura piscidia	Walsura piscidia	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}