acompound

Showing entry for Cucurbitacin B

General Compound Information
BXGC Id	BXGC0046281
Compound Name	Cucurbitacin B
Structure
Formula	C32H46O8
InchiKey	IXQKXEUSCPEQRD-QATBOUOLSA-N
SMILES	CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C
Inchi	InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21+,22-,25-,29-,30+,31-,32-/m0/s1
IUPAC	[(E,6R)-6-[(2S,8S,9R,10S,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Molecular Weight	558.32
Pubchem Id	15944763
Chembl Id	CHEMBL507237

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

50378060

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	BXGT010202	Signal transducer and activator of transcription 3	reviewed	Nucleic acid binding	STAT3	-	3000	-	-
reviewed	BXGT008591	Integrin alpha-L	reviewed		ITGAL	-	300	-	-

CHEMBL

CHEMBL507237

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
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	4	nM
P84022	BXGT012027	Mothers against decapentaplegic homolog 3	reviewed	Transcription factor	SMAD3	Potency	-	2818	nM
P25779	BXGT009067	Cruzipain	reviewed	-		Potency	'='	39810	nM
P27695	BXGT009199	DNA-(apurinic or apyrimidinic site) lyase	reviewed	-	APEX1	Potency	-	50118	nM
Q03431	BXGT012714	Parathyroid hormone/parathyroid hormone-related peptide receptor	reviewed	G-protein coupled receptor	PTH1R	Potency	-	2238	nM
P02545	BXGT005889	Prelamin-A/C	reviewed	-	LMNA	Potency	'='	199	nM
Q194T2	BXGT013743	Non-structural protein 1	unreviewed	-	NS1	Potency	'='	316	nM
O15118	BXGT004127	NPC intracellular cholesterol transporter 1	reviewed	Transporter	NPC1	Potency	'='	316	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	35481	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	46	nM
P11387	BXGT007696	DNA topoisomerase 1	reviewed	Enzyme	TOP1	Activity	-	-	-
Q16637	BXGT013646	Survival motor neuron protein	reviewed	Epigenetic regulator	SMN1	Potency	'='	11220	nM
P08238	BXGT006753	Heat shock protein HSP 90-beta	reviewed	Chaperone	HSP90AB1	Inhibition	-	-	-
P07900	BXGT006696	Heat shock protein HSP 90-alpha	reviewed	Chaperone	HSP90AA1	Inhibition	-	-	-
P11473	BXGT007709	Vitamin D3 receptor	reviewed	Nuclear receptor	VDR	Potency	-	100000	nM
P51151	BXGT010837	Ras-related protein Rab-9A	reviewed	-	RAB9A	Potency	'='	316	nM
Q16665	BXGT013653	Hypoxia-inducible factor 1-alpha	reviewed	Transcription factor	HIF1A	IC50	'='	270	nM
P43220	BXGT010367	Glucagon-like peptide 1 receptor	reviewed	G-protein coupled receptor	GLP1R	Potency	-	31622	nM
Q99700	BXGT019949	Ataxin-2	reviewed	Nucleic acid binding	ATXN2	Potency	-	39810	nM
P20701	BXGT008591	Integrin alpha-L	reviewed	-	ITGAL	IC50	'='	300	nM
P00811	BXGT005666	Beta-lactamase	reviewed	-	ampC	Potency	'='	316	nM
Q16665	BXGT013653	Hypoxia-inducible factor 1-alpha	reviewed	Transcription factor	HIF1A	Inhibition	-	-	-
P40763	BXGT010202	Signal transducer and activator of transcription 3	reviewed	Nucleic acid binding	STAT3	Activity	-	-	-
P40763	BXGT010202	Signal transducer and activator of transcription 3	reviewed	Nucleic acid binding	STAT3	IC50	'='	3000	nM
Q96QE3	BXGT019718	ATPase family AAA domain-containing protein 5	reviewed	-	ATAD5	Potency	-	5173	nM
P10636	BXGT007596	Microtubule-associated protein tau	reviewed	-	MAPT	Potency	'='	22387	nM
P51450	BXGT010847	Nuclear receptor ROR-gamma	reviewed	-	Rorc	Potency	'='	22387	nM
O75874	BXGT005157	Isocitrate dehydrogenase [NADP] cytoplasmic	reviewed	-	IDH1	Potency	-	82	nM
Q13315	BXGT013339	Serine-protein kinase ATM	reviewed	Kinase	ATM	Potency	'='	19952	nM
P42858	BXGT010341	Huntingtin	reviewed	-	HTT	Potency	'='	22387	nM
P83916	BXGT012025	Chromobox protein homolog 1	reviewed	Epigenetic regulator	CBX1	Potency	-	79432	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	2059	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	18	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	7	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF00064	Muskmelon	Cucumis melo	Gourds

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}