Melianin B | MMP-AC0067

	Compound Name :	Melianin B
	Compound Class :	Terpenoids
	Synonyms :	melianin B
	Compound Extracted from :	Melianin B is extracted / reported from 1 Plant(s) of Melghat Flora as below MO002: Vanda tessellata (Roxb.) Hook. ex G.Don;

	Molecular Formula :	C41H58O9
	Molecular Weight :	694.9
	InChi Key :	LCWARTZNQSKAAQ-VBAOANQZSA-N
	IUPAC :	[(1S,3R,5S,7R,8R,9R,10R,13S,17S)-1,7-diacetyloxy-17-[(5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
	InChi :	InChI=1S/C41H58O9/c1-23(42)48-33-20-31-37(3,4)32(50-36(46)25-13-11-10-12-14-25)21-34(49-24(2)43)41(31,9)30-17-18-39(7)27(15-16-29(39)40(30,33)8)26-19-28(44)35(45)38(5,6)47-22-26/h10-14,16,26-28,30-35,44-45H,15,17-22H2,1-9H3/t26?,27-,28+,30-,31-,32+,33+,34-,35-,39-,40-,41-/m0/s1
	Hydrogen Bond Donor count :	2
	Hydrogen Bond Acceptor count :	9
	Rotational Bond count :	8
	TPSA :	129
	LogP Value :	6.7

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

	PubChem CID :	15427646
	Drugbank ID :	-
	Super Natural :	-
	CTD :	-
	HIT :	-
	NCI-60 GI50 data :	-

	Reference(s) :	https://www.ncbi.nlm.nih.gov/pubmed/9461654

Compound_ID	Cell Lines	Cancer Type	IC50 Value	EC50 Value	ED50 Value	GI50 Value	References
MMP-AC0067	MCF-7	Breast	-	-	3.29 痢/mL	-	9461654
MMP-AC0067	HT-29	Colon	-	-	2.15 痢/mL	-	9461654
MMP-AC0067	A-498	Kidney	-	-	3.67 痢/mL	-	9461654
MMP-AC0067	A549	Lung	-	-	1.68 痢/mL	-	9461654
MMP-AC0067	PACA-2	Pancreas	-	-	2.09 痢/mL	-	9461654
MMP-AC0067	PC-3	Prostate	-	-	0.393 痢/ml	-	9461654

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

MMP-AC0067 : Melianin B