12-Oleanene-3,15,16,28-tetrol; (3β,15α,16α)-form, 28-Carboxylic acid, 3-O-[β-D-xylopyranosyl-(1→3)-[α-L-arabinopyranosyl-(1→6)]-2-acetamido-2-deoxy-β-D-glucopyranoside], 28-O-[β-D-apiofuranosyl-(1→2)-[β-D-apiofuranosyl-(1→3)][β-D-glucopyranosyl-(1→4)]-β-D-glucopyranosyl] ester
AlkaPlorer ID: AK308586
Synonym: Pursaethoside E
IUPAC Name: [3,4-bis[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 10-[3-acetamido-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(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)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(OC6OCC(O)(CO)C6O)C5OC5OCC(O)(CO)C5O)C(O)C(O)C34C)C2(C)C)OC(COC2OCC(O)C(O)C2O)C(O)C1OC1OCC(O)C(O)C1O
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)
InChIKey: KMBUADDGQZAVSV-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Entada pursaetha | 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 |
|---|