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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]-4-[(3,5-dihydroxy-4-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}oxan-2-yl)oxy]-5-hydroxyoxan-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: AK031642

Synonym: None

IUPAC Name: [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-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-hydroxyoxan-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: C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[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/C87H137NO43/c1-13-82(9,112)20-14-15-35(2)70(110)125-63-41(94)29-117-74(61(63)107)129-67-55(101)45(31-114-37(4)92)122-77(68(67)130-75-62(108)65(43(96)30-118-75)127-78-69(109)86(113,33-90)34-120-78)131-79(111)87-25-49(97)80(5,6)23-39(87)38-16-17-48-83(10)21-19-51(81(7,8)47(83)18-22-84(48,11)85(38,12)24-50(87)98)124-71-52(88-36(3)91)56(102)66(128-76-59(105)57(103)54(100)44(26-89)121-76)46(123-71)32-119-72-60(106)64(42(95)28-115-72)126-73-58(104)53(99)40(93)27-116-73/h13,15-16,39-69,71-78,89-90,93-109,112-113H,1,14,17-34H2,2-12H3,(H,88,91)/b35-15+/t39-,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-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83-,84+,85+,86+,87+/m0/s1

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InChIKey: SGBBPABXAGBALB-VWRFQHBYSA-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: 1885.0170000000007

TPSA？: 674.7700000000003

MolLogP？: -5.830500000000046

Number of H-Donors: 22

Number of H-Acceptors: 43

RingCount: 13

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HEK293 IC50 250.0 nM 10.1021/np060257w
Mus musculus J774.A1 IC50 31.0 nM 10.1021/np060257w
Mus musculus WEHI-164 IC50 100.0 nM 10.1021/np060257w

Metabolism Information