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-glucopyranosyl] ester
AlkaPlorer ID: AK308587
Synonym: Pursaethoside C
IUPAC Name: [3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-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(O)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/C59H95NO27/c1-24(63)60-34-42(85-49-41(72)36(67)28(65)20-79-49)38(69)30(21-80-48-40(71)35(66)27(64)19-78-48)83-47(34)84-33-12-13-55(6)31(54(33,4)5)11-14-56(7)32(55)10-9-25-26-17-53(2,3)15-16-59(26,45(74)44(73)57(25,56)8)52(76)87-50-43(39(70)37(68)29(18-61)82-50)86-51-46(75)58(77,22-62)23-81-51/h9,26-51,61-62,64-75,77H,10-23H2,1-8H3,(H,60,63)
InChIKey: AVNPCBIVLQQWTI-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Entada pursaetha | Entada | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1250.389000000001
TPSA？: 441.9200000000001
MolLogP？: -4.206799999999993
Number of H-Donors: 16
Number of H-Acceptors: 27
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|