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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-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: AK031677

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] (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: 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@]34CCC(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/C96H143NO43/c1-13-91(9,120)27-17-18-43(2)79(118)134-73-52(105)38-126-85(76(73)133-60(107)24-21-46-19-15-14-16-20-46)138-75-64(110)54(39-122-45(4)101)130-86(77(75)139-83-70(116)72(51(104)37-125-83)136-87-78(117)95(121,41-99)42-128-87)140-88(119)96-31-30-89(5,6)32-48(96)47-22-23-57-92(10)28-26-59(90(7,8)56(92)25-29-93(57,11)94(47,12)33-58(96)106)132-80-61(97-44(3)100)65(111)74(137-84-68(114)66(112)63(109)53(34-98)129-84)55(131-80)40-127-81-69(115)71(50(103)36-123-81)135-82-67(113)62(108)49(102)35-124-82/h13-16,18-22,24,48-59,61-78,80-87,98-99,102-106,108-117,120-121H,1,17,23,25-42H2,2-12H3,(H,97,100)/b24-21+,43-18+/t48-,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: CRGQIUWGNKROHI-JLEVOCTESA-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: 1999.1640000000004

TPSA？: 660.6100000000004

MolLogP？: -2.5370000000000146

Number of H-Donors: 20

Number of H-Acceptors: 43

RingCount: 14

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HEK293 IC50 360.0 nM 10.1021/np060257w
Mus musculus J774.A1 IC50 840.0 nM 10.1021/np060257w
Mus musculus WEHI-164 IC50 380.0 nM 10.1021/np060257w

Metabolism Information