Pursaethoside E
AlkaPlorer ID: AK027686
Synonym: '(-)-Pursaethoside E'
IUPAC Name: [(2S,3R,4S,5R,6R)-3,4-bis[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-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)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H](O)[C@H](O)[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChI: InChI=1S/C70H113NO36/c1-27(76)71-38-48(104-57-45(85)40(80)31(78)21-95-57)42(82)34(22-96-56-44(84)39(79)30(77)20-94-56)101-55(38)102-37-12-13-65(6)35(64(37,4)5)11-14-66(7)36(65)10-9-28-29-17-63(2,3)15-16-70(29,52(88)51(87)67(28,66)8)62(91)107-59-50(106-61-54(90)69(93,24-75)26-98-61)49(105-60-53(89)68(92,23-74)25-97-60)47(33(19-73)100-59)103-58-46(86)43(83)41(81)32(18-72)99-58/h9,29-61,72-75,77-90,92-93H,10-26H2,1-8H3,(H,71,76)/t29-,30+,31+,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-,65-,66+,67-,68+,69+,70+/m0/s1
InChIKey: KMBUADDGQZAVSV-LHCNWMHISA-N
Reference
Pursaethosides A−E, Triterpene Saponins from <i>Entada </i><i>p</i><i>ursaetha</i>
PubChem CID: 163104741
LOTUS: LTS0256447
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Entada rheedei | Entada | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1544.6450000000011
TPSA？: 579.9900000000002
MolLogP？: -7.917700000000044
Number of H-Donors: 21
Number of H-Acceptors: 36
RingCount: 12
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|