3,16-Dihydroxy-12-oleanen-28-oic acid; (3β,16α)-form, 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: AK296352
Synonym: Pursaethoside B
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-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)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)CC34C)C2(C)C)OC(COC2OCC(O)C(O)C2O)C(O)C1OC1OCC(O)C(O)C1O
InChI: InChI=1S/C59H95NO26/c1-25(63)60-36-44(84-49-43(73)38(68)29(65)21-78-49)40(70)31(22-79-48-42(72)37(67)28(64)20-77-48)82-47(36)83-35-12-13-55(6)32(54(35,4)5)11-14-56(7)33(55)10-9-26-27-17-53(2,3)15-16-59(27,34(66)18-57(26,56)8)52(75)86-50-45(41(71)39(69)30(19-61)81-50)85-51-46(74)58(76,23-62)24-80-51/h9,27-51,61-62,64-74,76H,10-24H2,1-8H3,(H,60,63)
InChIKey: MEOJUIFNOCVHMQ-UHFFFAOYSA-N
Reference
Chemical and biological study of the seeds of <i>Eragrostis tef</i> (Zucc.) Trotter
PubChem CID: 72998588
CAS: 865364-24-5
COCONUT: CNP0425192.1
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Entada pursaetha | Entada | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1234.390000000001
TPSA？: 421.6900000000001
MolLogP？: -3.1775999999999898
Number of H-Donors: 15
Number of H-Acceptors: 26
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|