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name Structure Reference Source Properties Activities Metabolism

(E)-N-[2-({8a-[({6-[(acetyloxy)methyl]-3-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-5-hydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-8,10-dihydroxy-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: AK031651

Synonym: None

IUPAC Name: [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-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-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (3S,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-3,5-dihydroxy-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)OC[C@H]1O[C@@H](OC(=O)[C@]23C[C@H](O)C(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6N=C(C)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O

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InChI: InChI=1S/C77H123NO41/c1-28(81)78-44-49(93)58(116-67-53(97)50(94)47(91)36(19-79)110-67)38(25-108-63-54(98)56(34(85)22-104-63)114-64-51(95)45(89)32(83)20-105-64)112-62(44)113-43-13-14-73(7)39(72(43,5)6)12-15-74(8)40(73)11-10-30-31-16-71(3,4)41(87)18-77(31,42(88)17-75(30,74)9)70(101)119-68-60(118-66-55(99)57(35(86)23-107-66)115-69-61(100)76(102,26-80)27-109-69)59(48(92)37(111-68)24-103-29(2)82)117-65-52(96)46(90)33(84)21-106-65/h10,31-69,79-80,83-100,102H,11-27H2,1-9H3,(H,78,81)/t31-,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-,68-,69-,73-,74+,75+,76+,77+/m0/s1

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InChIKey: NQBZXEHUOWQPDD-MPUPNTCASA-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: 1718.7970000000012

TPSA？: 648.4700000000004

MolLogP？: -8.044900000000048

Number of H-Donors: 22

Number of H-Acceptors: 41

RingCount: 13

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HEK293 IC50 3900.0 nM 10.1021/np060257w
Mus musculus J774.A1 IC50 2200.0 nM 10.1021/np060257w
Mus musculus WEHI-164 IC50 2000.0 nM 10.1021/np060257w

Metabolism Information