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name Structure Reference Source Properties Activities Metabolism

2alpha,3beta,5alpha,7beta,15beta-pentaacetoxy-9alpha-nicotinoyloxyjatropha-6(17),11-dien-14-one

AlkaPlorer ID: AK051662

Synonym: '(2R,3R,3aS,4R,6R,8R,10E,12R,13aR)-2,3,4,6,13a-Pentaacetoxy-2,9,9,12-tetramethyl-5-methylene-13-oxo-2,3,3a,4,5,6,7,8,9,12,13,13a-dodecahydro-1H-cyclopenta12annulen-8-yl nicotinate'

IUPAC Name: [(1R,2R,3aR,5R,6E,9R,11R,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

Structure

SMILES: C=C1[C@H](OC(C)=O)C[C@@H](OC(=O)C2=CC=CN=C2)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O

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InChI: InChI=1S/C36H45NO13/c1-19-13-14-34(8,9)28(48-33(44)26-12-11-15-37-17-26)16-27(45-21(3)38)20(2)30(46-22(4)39)29-32(47-23(5)40)35(10,49-24(6)41)18-36(29,31(19)43)50-25(7)42/h11-15,17,19,27-30,32H,2,16,18H2,1,3-10H3/b14-13+/t19-,27-,28-,29+,30+,32-,35-,36-/m1/s1

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InChIKey: MBIDOILZBVMYQI-ALCXGGQDSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Euphorbia peplus Euphorbia Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 699.7500000000005

TPSA？: 187.76

MolLogP？: 3.7932000000000015

Number of H-Donors: 0

Number of H-Acceptors: 14

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HeLa GI 13.9 % 10.1021/np200202h
Homo sapiens HeLa GI 17.9 % 10.1021/np200202h
Homo sapiens Ishikawa GI 8.1 % 10.1021/np200202h
Homo sapiens Ishikawa GI 13.9 % 10.1021/np200202h
Homo sapiens MCF7 GI 20.3 % 10.1021/np200202h
Homo sapiens MCF7 GI 36.3 % 10.1021/np200202h
Homo sapiens P-glycoprotein 1 Ratio 1.7 None 10.1021/np200202h
Homo sapiens P-glycoprotein 1 Ratio 2.3 None 10.1021/np200202h

Metabolism Information