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name Structure Reference Source Properties Activities Metabolism

(E)-N-[2-({8a-[({3-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-6-[({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidic acid

AlkaPlorer ID: AK031720

Synonym: None

IUPAC Name: [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Structure

SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O

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InChI: InChI=1S/C75H121NO39/c1-28(80)76-42-47(90)56(112-65-51(94)48(91)45(88)35(19-77)106-65)37(25-104-61-52(95)54(33(83)23-100-61)110-62-49(92)43(86)31(81)21-101-62)108-60(42)109-41-12-13-71(6)38(70(41,4)5)11-14-72(7)39(71)10-9-29-30-17-69(2,3)15-16-75(30,40(85)18-73(29,72)8)68(98)115-66-58(57(46(89)36(20-78)107-66)113-63-50(93)44(87)32(82)22-102-63)114-64-53(96)55(34(84)24-103-64)111-67-59(97)74(99,26-79)27-105-67/h9,30-67,77-79,81-97,99H,10-27H2,1-8H3,(H,76,80)/t30-,31+,32+,33-,34+,35+,36+,37+,38-,39+,40+,41-,42+,43-,44-,45+,46+,47+,48-,49+,50+,51+,52+,53+,54-,55-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,71-,72+,73+,74+,75+/m0/s1

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InChIKey: SXSKSPKNZBYMKN-XBFMWSLVSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Entada africana Entada Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 1660.761000000001

TPSA？: 622.1700000000003

MolLogP？: -7.586500000000038

Number of H-Donors: 22

Number of H-Acceptors: 39

RingCount: 13

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HEK293 IC50 nan None 10.1021/np060257w
Mus musculus J774.A1 IC50 1200.0 nM 10.1021/np060257w
Mus musculus WEHI-164 IC50 nan None 10.1021/np060257w

Metabolism Information