Hederagenin | MMP-AC0193

	Compound Name :	Hederagenin
	Compound Class :	Terpenoids
	Synonyms :	Hederagenin 465-99-6 Caulosapogenin Hederagenol Astrantiagenin E
	Compound Extracted from :	Hederagenin is extracted / reported from 3 Plant(s) of Melghat Flora as below MT057: Gardenia latifolia Aiton; MT058: Gardenia turgida Roxb.; MT099: Sapindus laurifolius Vahl;

	Molecular Formula :	C30H48O4
	Molecular Weight :	472.7
	InChi Key :	PGOYMURMZNDHNS-MYPRUECHSA-N
	IUPAC :	(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
	InChi :	InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
	Hydrogen Bond Donor count :	3
	Hydrogen Bond Acceptor count :	4
	Rotational Bond count :	2
	TPSA :	77.8
	LogP Value :	6.8

	Lipinski Rule of Five :	NO
	Ghose Filter :	NO
	Veber Filter :	YES
	Muegge Filter :	NO

	PubChem CID :	73299
	Drugbank ID :	-
	Super Natural :	000465996
	CTD :	C025763
	HIT :	-
	NCI-60 GI50 data :	-

	Reference(s) :	https://pubchem.ncbi.nlm.nih.gov/compound/73299#section=Chemical-and-Physical-Properties

Compound_ID	Cell Lines	Cancer Type	IC50 Value	EC50 Value	ED50 Value	GI50 Value	References
MMP-AC0193	MCF-7	Breast	>30 µM	-	-	-	Phytochemistry Letters.,2011,307 1–6
MMP-AC0193	HCT-116	Colon	9.2±0.1 µM	-	-	-	Phytochemistry Letters.,2011,307 1–6
MMP-AC0193	HL-60	Haematopoietic and Lymphoid tissue	25.1±1.5 µM	-	-	-	Phytochemistry Letters.,2011,307 1–6

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

MMP-AC0193 : Hederagenin