a a

Compound	Calamistrin C
NPACT-Id	NPACT00367
IUPAC	(2S)-4-[(17R)-11,17-dihydroxy-17-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2-methyl-2H-furan-5-one
Synonyms	tetraenoic acid
PubChem Id	6474046
Class	Polyketides
In-vitro anticancer activtiy	3 cancer cell lines
In-Vivo anticancer activtiy	No
Targets	No targets found
Properties	Physical Elemental Topological
InChi Key	VBTJSQZQYFMROV-UXPBUBJASA-N
InChi	1S/C31H42O8/c1-19(10-8-12-26(34)35)9-7-11-21(3)28(36)22(4)29(37)39-24-18-20(2)17-23-13-15-30(5,38)31(6,27(23)24)25(33)14-16-32/h7-13,15,17,20,22,24,27-28,32,36,38H,14,16,18H2,1-6H3,(H,34,35)/b9-7+,12-8+,19-10+,21-11+/t20-,22?,24-,27+,28?,30+,31+/m0/s1
SMILES	O([C@@H]1[C@@H]2[C@@]([C@](O)(C=CC2=C[C@@H](C1)C)C)(C)C(=O)CCO)C(=O)[C@H]([C@H](O)/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)C
SMART	[H]OC(=O)C([H])=C(/[H])C([H])=C(C([H])=C(/[H])C([H])=C(/C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)O[C@@]1([H])C([H])([H])[C@]([H])(C([H])=C2C([H])=C([H])[C@](O[H])(C([H])([H])[H])[C@@](C(=O)C([H])([H])C([H])([H])O[H])(C([H])([H])[H])[C@@]12[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H]
CAS No.	-
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	-
	HIT	-
	NCI-60 GI₅₀ data	-
Suppliers	ABI Chem,
Drug-Likeliness Filters	Lipinski's rule of five	No
	Ghose filter	No
	Veber filter	No
	Muegge Filter	Yes
Similarity Search	Human metabolite database	FDA approved drugs

NPACT

Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase