Withaphysacarpin | MMP-AC0051

	Compound Name :	Withaphysacarpin
	Compound Class :	Steroids
	Synonyms :	withaphysacarpin; CHEMBL452952;
	Compound Extracted from :	Withaphysacarpin is extracted / reported from 1 Plant(s) of Melghat Flora as below MS136: Withania somnifera (L.) Dunal;

	Molecular Formula :	C28H40O7
	Molecular Weight :	488.6
	InChi Key :	CZKZWDJWVZTWCF-KUQCCCELSA-N
	IUPAC :	(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
	InChi :	InChI=1S/C28H40O7/c1-13-10-21(34-24(32)14(13)2)27(5,33)23-18(29)12-17-15-11-22-28(35-22)20(31)7-6-19(30)26(28,4)16(15)8-9-25(17,23)3/h6-7,13-18,20-23,29,31,33H,8-12H2,1-5H3/t13-,14+,15+,16-,17-,18-,20-,21+,22+,23-,25-,26-,27-,28+/m0/s1
	Hydrogen Bond Donor count :	3
	Hydrogen Bond Acceptor count :	7
	Rotational Bond count :	2
	TPSA :	117
	LogP Value :	3.1

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

	PubChem CID :	44567005
	Drugbank ID :	-
	Super Natural :	-
	CTD :	-
	HIT :	-
	NCI-60 GI50 data :	-

	Reference(s) :	https://www.ncbi.nlm.nih.gov/pubmed/17212786

Compound_ID	Cell Lines	Cancer Type	IC50 Value	EC50 Value	ED50 Value	GI50 Value	References
MMP-AC0051	U-251	Brain	0.45±0.037 µM	-	-	-	21497618
MMP-AC0051	MCF-7	Breast	0.59±0.1 µM	-	-	-	21497618
MMP-AC0051	HCT-15	Colon	0.38±0.02 µM	-	-	-	21497618
MMP-AC0051	K-562	Haematopoietic and Lymphoid tissue	6.17±0.2 µM	-	-	-	21497618
MMP-AC0051	SK-LU1	Lung	0.61±0.01 µM	-	-	-	21497618
MMP-AC0051	PC-3	Prostate	0.95±0.03 µM	-	-	-	21497618

Compound_ID	Target	Gene_Name	Gene_ID	Cancer	Cell_lines	IC50 Value	EC50 Value	ED50 Value	GI50 Value	Remarks	References

MMP-AC0051 : Withaphysacarpin