Navigation

name Structure Reference Source Properties Activities Metabolism

(E)-N-[2-({8a-[({6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-3-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl)oxy]-3-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-5-hydroxyoxan-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: AK031697

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-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-5-hydroxyoxan-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)OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(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]2OC(=O)/C=C/C2=CC=CC=C2)[C@@H]1O

copy

InChI: InChI=1S/C86H129NO41/c1-36(90)87-53-58(102)66(125-75-61(105)59(103)56(100)45(27-88)118-75)47(33-116-72-62(106)64(43(94)30-112-72)123-73-60(104)54(98)41(92)28-113-73)120-71(53)121-51-20-21-82(7)48(81(51,5)6)19-22-83(8)49(82)17-16-39-40-25-80(3,4)23-24-86(40,50(96)26-84(39,83)9)79(109)128-77-69(127-74-63(107)65(44(95)31-114-74)124-78-70(108)85(110,34-89)35-117-78)67(57(101)46(119-77)32-111-37(2)91)126-76-68(55(99)42(93)29-115-76)122-52(97)18-15-38-13-11-10-12-14-38/h10-16,18,40-51,53-78,88-89,92-96,98-108,110H,17,19-35H2,1-9H3,(H,87,90)/b18-15+/t40-,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,53+,54-,55-,56+,57+,58+,59-,60+,61+,62+,63+,64-,65-,66+,67-,68+,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83+,84+,85+,86+/m0/s1

copy

InChIKey: NXOJPRIMQZRNEZ-VHBDHRCWSA-N

copy

Source

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

Properties Information

Molecule Weight: 1832.944000000001

TPSA？: 634.3100000000004

MolLogP？: -4.751400000000036

Number of H-Donors: 20

Number of H-Acceptors: 41

RingCount: 14

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HEK293 IC50 560.0 nM 10.1021/np060257w
Mus musculus J774.A1 IC50 980.0 nM 10.1021/np060257w
Mus musculus WEHI-164 IC50 940.0 nM 10.1021/np060257w

Metabolism Information