Cucurbitacin B | MMP-AC0058

	Compound Name :	Cucurbitacin B
	Compound Class :	Terpenoids
	Synonyms :	Cucurbitacin B; 6199-67-3; Cucurbitacin-B; UNII-0115W5MABF; Amarine;
	Compound Extracted from :	Cucurbitacin B is extracted / reported from 4 Plant(s) of Melghat Flora as below MC016: Coccinia grandis (L.) Voigt; MC034: Cucumis prophetarum L.; MH082: Cucumis melo L.; MS016: Helicteres isora L.;

	Molecular Formula :	C32H46O8
	Molecular Weight :	558.7
	InChi Key :	IXQKXEUSCPEQRD-DKRGWESNSA-N
	IUPAC :	[(E,6R)-6-[(2S,8S,9R,10R,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
	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+/m1/s1
	Hydrogen Bond Donor count :	3
	Hydrogen Bond Acceptor count :	8
	Rotational Bond count :	6
	TPSA :	138
	LogP Value :	2.6

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

	PubChem CID :	5281316
	Drugbank ID :	-
	Super Natural :	-
	CTD :	C041246
	HIT :	C0518
	NCI-60 GI50 data :	6199-67-3

	Reference(s) :	https://www.ncbi.nlm.nih.gov/pubmed/24316209

Compound_ID	Cell Lines	Cancer Type	IC50 Value	EC50 Value	ED50 Value	GI50 Value	References
MMP-AC0058	BT-474	Breast	-	-	0.000000136 M	-	18627377
MMP-AC0058	MCF-7	Breast	-	-	0.0000000363 M	-	18627377
MMP-AC0058	MDA-MB-231	Breast					18627377
MMP-AC0058	MDA-MB-453	Breast	-	-	0.0000000303 M	-	18627377
MMP-AC0058	ZR-75-1	Breast	-	-	0.000000032 M	-	18627377
MMP-AC0058	T-47D	Breast	-	-	0.000000118 M	-	18627377
MMP-AC0058	U-937	Haematopoietic and Lymphoid tissue	9.2 nM (72h)	-	-	-	20460809
MMP-AC0058	U-937	Haematopoietic and Lymphoid tissue	25 nM (24h)	-	-	-	20460809

Compound_ID	Target	Gene_Name	Gene_ID	Cancer	Cell_lines	IC50 Value	EC50 Value	ED50 Value	GI50 Value	Remarks	References
MMP-AC0058	BCL2	B-cell CLL/lymphoma 2	596	Epidermoid carcinoma of larynx	Hep-2	-	-	-	-	Measuring the modulation of regulators in the cell cycle, apoptosis and signal transductions by Western blot analysis showed that the effect of cucurbitacin B was due to suppression of the expression of Bcl-2.	18309509
MMP-AC0058	CCNB1	cyclin B1	891	Epidermoid carcinoma of larynx	Hep-2	-	-	-	-	Measuring the modulation of regulators in the cell cycle, apoptosis and signal transductions by Western blot analysis showed that the effect of cucurbitacin B was due to suppression of the expression of cyclin B1.	18309509
MMP-AC0058	BCL2L1	BCL2-like 1	598	Pancreatic Cancer	PANC-1	-	-	-	-	The drug also decreased the protein level of the antiapoptotic Bcl-XL protein over 24 h.	19605406
MMP-AC0058	CASP3	caspase 3, apoptosis-related cysteine peptidase	836	Pancreatic Cancer	PANC-1	-	-	-	-	The drug increased the proapoptotic caspase-3 over 24 h.	19605406
MMP-AC0058	CASP9	caspase 9, apoptosis-related cysteine peptidase	842	Pancreatic Cancer	PANC-1	-	-	-	-	The drug increased the proapoptotic caspase-9 enzyme level associated with PARP cleavage over 24 h.	19605406
MMP-AC0058	CCNB1	cyclin B1	891	Pancreatic Cancer	PANC-1	-	-	-	-	The cell cycle regulators cyclin B1 decreased after 24 h exposure to cucurbitacin .	19605406

MMP-AC0058 : Cucurbitacin B