Compound	Nimbolide
NPACT-Id	NPACT00815
IUPAC	18,24-Dinor-11,12-secochola-2,13,20,22-tetraene-4,11-dicarboxylic acid, 7,15:21,23-diepoxy-6-hydroxy-4,8-dimethyl-1-oxo-, gamma-lactone, methyl ester, (4alpha,5alpha,6alpha,7alpha,15beta,17alpha)-
Synonyms	(4alpha,5alpha,6alpha,7alpha,15beta,17alpha)-
PubChem Id	100017
Class	Terpenoids
In-vitro anticancer activity	7 cancer cell lines
In-Vivo anticancer activity	No
Targets	APAF1 \| BAD \| BAX \| BCL2 \| BCL2L1 \| BID \| BIRC2 \| BIRC3 \| birc5a \| CASP2 \| CASP3 \| CASP6 \| CASP8 \| CASP9 \| CCNE1 \| CDK2 \| CDKN1A \| CFLAR \| CHEK-2 \| CycA \| CYCS \| IKBKB \| IKBKE \| MCL1 \| NFKB1 \| NFKBIA \| PARP1 \| PCNA \| RAD17 \| ROS1 \| TNFRSF10A \| TNFRSF10B \| TP53 \| All \|
Properties	Physical Elemental Topological
InChi Key	JZIQWNPPBKFOPT-UHFFFAOYSA-N
InChi	1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3
SMILES	O1[C@H]2[C@@]([C@@H]([C@@]3([C@@H]4[C@@H]2OC(=O)[C@@]4(C=CC3=O)C)C)CC(=O)OC)(C2=C([C@@H](C[C@@H]12)c1ccoc1)C)C
SMART	[#6]OC(=O)C[C@H]1[C@]2([#6])[C@H](O[C@@H]3C[C@H](C([#6])=C23)C2=COC=C2)[C@H]2OC(=O)[C@]3([#6])C=CC(=O)[C@@]1([#6])[C@H]23
CAS No.	25990-37-8
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	C042198
	HIT	-
	NCI-60 GI₅₀ data	25990-37-8
Suppliers	AAA Chemistry, ABI Chem,
Drug-Likeliness Filters	Lipinski's rule of five	Yes
	Ghose filter	Yes
	Veber filter	Yes
	Muegge Filter	Yes
Similarity Search	Human metabolite database	FDA approved drugs

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