Withaferin A | MMP-AC0065

	Compound Name :	Withaferin A
	Compound Class :	Steroids
	Synonyms :	Withaferin A; 5119-48-2; Withaferine A; UNII-L6DO3QW4K5; NSC 273757;
	Compound Extracted from :	Withaferin A is extracted / reported from 3 Plant(s) of Melghat Flora as below MH172: Physalis longifolia Nutt.; MH173: Physalis minima L.; MS136: Withania somnifera (L.) Dunal;

	Molecular Formula :	C28H38O6
	Molecular Weight :	470.6
	InChi Key :	DBRXOUCRJQVYJQ-CKNDUULBSA-N
	IUPAC :	(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
	InChi :	InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
	Hydrogen Bond Donor count :	2
	Hydrogen Bond Acceptor count :	6
	Rotational Bond count :	3
	TPSA :	96.4
	LogP Value :	3.8

	Lipinski Rule of Five :	Yes
	Ghose Filter :	No
	Veber Filter :	Yes
	Muegge Filter :	Yes

	PubChem CID :	265237
	Drugbank ID :	-
	Super Natural :	005119482
	CTD :	C009684
	HIT :	C0015
	NCI-60 GI50 data :	-

	Reference(s) :	https://www.ncbi.nlm.nih.gov/pubmed/24632454

Compound_ID	Cell Lines	Cancer Type	IC50 Value	EC50 Value	ED50 Value	GI50 Value	References
MMP-AC0065	PC-3	Prostate	4.5 然	-	-	-	17093135

Compound_ID	Target	Gene_Name	Gene_ID	Cancer	Cell_lines	IC50 Value	EC50 Value	ED50 Value	GI50 Value	Remarks	References
MMP-AC0065	NFKB1	nuclear factor of kappa light polypeptide gene enhancer in B-cells 1	4790	Breast adenocarcinoma	MCF-7	-	-	-	-	withanolides suppressed NF-kappaB activation induced by a variety of inflammatory and carcinogenic agents, including tumor necrosis factor (TNF), interleukin-1bet.	16818501

MMP-AC0065 : Withaferin A