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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-[(5-hydroxy-4-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-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: AK031584

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)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-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,5S)-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: C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)/C=C/C2=CC=CC=C2)[C@H](O[C@H]2[C@H](O)[C@@H](COC(C)=O)O[C@@H](OC(=O)[C@]34C[C@H](O)C(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7N=C(C)O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2O)OC[C@H]1O

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InChI: InChI=1S/C96H143NO44/c1-13-91(9,121)27-17-18-42(2)79(119)135-73-51(105)37-127-85(76(73)134-60(108)24-21-45-19-15-14-16-20-45)139-75-64(111)53(38-123-44(4)101)131-86(77(75)140-83-70(117)72(50(104)36-126-83)137-87-78(118)95(122,40-99)41-129-87)141-88(120)96-32-57(106)89(5,6)30-47(96)46-22-23-56-92(10)28-26-59(90(7,8)55(92)25-29-93(56,11)94(46,12)31-58(96)107)133-80-61(97-43(3)100)65(112)74(138-84-68(115)66(113)63(110)52(33-98)130-84)54(132-80)39-128-81-69(116)71(49(103)35-124-81)136-82-67(114)62(109)48(102)34-125-82/h13-16,18-22,24,47-59,61-78,80-87,98-99,102-107,109-118,121-122H,1,17,23,25-41H2,2-12H3,(H,97,100)/b24-21+,42-18+/t47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58+,59-,61+,62-,63+,64+,65+,66-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78-,80-,81-,82-,83-,84-,85-,86-,87-,91+,92-,93+,94+,95+,96+/m0/s1

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InChIKey: QGRBYADWKWKVRA-OYYMBGRASA-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: 2015.1630000000007

TPSA？: 680.8400000000004

MolLogP？: -3.566200000000023

Number of H-Donors: 21

Number of H-Acceptors: 44

RingCount: 14

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HEK293 IC50 2800.0 nM 10.1021/np060257w
Mus musculus J774.A1 IC50 3000.0 nM 10.1021/np060257w
Mus musculus WEHI-164 IC50 2700.0 nM 10.1021/np060257w

Metabolism Information