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→4)]-β-D-glucopyranosyl] ester
AlkaPlorer ID: AK308585
Synonym: Pursaethoside D
IUPAC Name: [3,5-bis[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-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(OC6OCC(O)(CO)C6O)C(O)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/C64H103NO31/c1-26(69)65-36-44(94-52-41(76)38(73)30(71)20-86-52)39(74)32(21-87-51-40(75)37(72)29(70)19-85-51)91-50(36)92-35-12-13-59(6)33(58(35,4)5)11-14-60(7)34(59)10-9-27-28-17-57(2,3)15-16-64(28,47(79)46(78)61(27,60)8)56(82)96-53-45(95-55-49(81)63(84,23-68)25-89-55)42(77)43(31(18-66)90-53)93-54-48(80)62(83,22-67)24-88-54/h9,28-55,66-68,70-81,83-84H,10-25H2,1-8H3,(H,65,69)
InChIKey: LYLWZPIVCDQKOU-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Entada pursaetha | Entada | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1382.5040000000015
TPSA？: 500.8400000000002
MolLogP？: -5.741900000000001
Number of H-Donors: 18
Number of H-Acceptors: 31
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|