Bullatacin | MMP-AC0006

	Compound Name :	Bullatacin
	Compound Class :	Polyketides
	Synonyms :	Bullatacin; Annonareticin; Squamocin G; Rolliniastatin 2; CHEBI:68972; 123123-32-0; 102989-24-2; REL-SQUAMOCIN-G; CHEMBL281475; SCHEMBL11961388; ZINC43279017;
	Compound Extracted from :	Bullatacin is extracted / reported from 1 Plant(s) of Melghat Flora as below MT001: Annona squamosa Linn;

	Molecular Formula :	C37H66O7
	Molecular Weight :	622.928
	InChi Key :	MBABCNBNDNGODA-LUVUIASKSA-N
	IUPAC :	(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
	InChi :	InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1
	Hydrogen Bond Donor count :	3
	Hydrogen Bond Acceptor count :	6
	Rotational Bond count :	15
	TPSA :	105.45
	LogP Value :	8.68

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

	PubChem CID :	11124994
	Drugbank ID :	-
	Super Natural :	102989242
	CTD :	C061022
	HIT :	-
	NCI-60 GI50 data :	-

	Reference(s) :	https://pubchem.ncbi.nlm.nih.gov/compound/11124994

Compound_ID	Cell Lines	Cancer Type	IC50 Value	EC50 Value	ED50 Value	GI50 Value	References
MMP-AC0006	HeLa	Cervix	--	--	5-10 nM	--	7837933
MMP-AC0006	Hep G2	Liver	6.30x10-5	-	-	-	12677528

Compound_ID	Target	Gene_Name	Gene_ID	Cancer	Cell_lines	IC50 Value	EC50 Value	ED50 Value	GI50 Value	Remarks	References
MMP-AC0006	CASP3	caspase 3, apoptosis-related cysteine peptidase	836	Human oral carcinoma line	KBv200	--	--	-	--	The inactive caspase-3 precursors and PARP were cleaved in the presence of bullatacin.	19639048
MMP-AC0006	CASP9	caspase 9, apoptosis-related cysteine peptidase	842	Human oral carcinoma line	KBv200	-	-	-	-	The inactive caspase-9 precursors and PARP were cleaved in the presence of bullatacin.	19639048
MMP-AC0006	CYCS	cytochrome c	54205	Human oral carcinoma line	KBv200	-	-	-	-	Cyt C was released from the mitochondrial compartment to the cytosol in a concentration-dependent manner after the treatment of bullatacin.	19639048
MMP-AC0006	NOX1	NADH oxidase	27035	Human promyelocytic leukemia	HL-60	-	-	-	-	NADH oxidase activity of HL-60 plasma membranes was strongly inhibited by bullatacin.	7837933
MMP-AC0006	NOX1	NADH oxidase	27035	Cervix Adenocarcinoma	HeLa	-	5-10 nM	-	-	NADH oxidation by HeLa plasma membranes was reduced markedly by increasing concentrations of bullatacin.	7837933
MMP-AC0006	ODC1	ornithine decarboxylase 1	953	-	-	-	-	-	-	Bullatacin, a well-known inhibitor of NADH dehydrogenase, was identified as an extremely potent inhibitor of ODC induction by both TPA and c-Myc. Also, bullatacin was a potent inhibitor of cellular ATP formation.	9270009

MMP-AC0006 : Bullatacin