3,16,21-Trihydroxy-12-oleanen-28-oic acid; (3β,16α,21β)-form, 21-O-(2-Aminobenzoyl), 3-O-[β-D-xylopyranosyl-(1→2)-β-D-fucopyranosyl-(1→6)-2-acetamido-2-deoxy-β-D-glucopyranoside], 28-O-[β-D-glucopyranosyl-(1→6)-[β-D-xylopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→2)]-β-D-glucopyranosyl] ester
AlkaPlorer ID: AK316612
Synonym: Grandibracteoside B
IUPAC Name: [3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-(2-aminobenzoyl)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)C(OC(=O)C6=CC=CC=C6N)CC5(C(=O)OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5OC5OC(C)C(OC6OCC(O)C(O)C6O)C(O)C5O)C(O)CC34C)C2(C)C)OC(COC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O
InChI: InChI=1S/C79H122N2O37/c1-29-47(87)55(95)63(116-69-59(99)49(89)37(85)26-105-69)71(108-29)107-28-39-51(91)53(93)46(81-31(3)83)66(111-39)114-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(113-65(102)32-13-11-12-14-35(32)80)23-79(34,43(86)22-78(33,77)10)73(103)118-72-64(56(96)52(92)40(112-72)27-106-67-60(100)54(94)50(90)38(24-82)110-67)117-70-61(101)57(97)62(30(2)109-70)115-68-58(98)48(88)36(84)25-104-68/h11-15,29-30,34,36-64,66-72,82,84-101H,16-28,80H2,1-10H3,(H,81,83)
InChIKey: TYEXOWXYQPZYMV-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Albizia grandibracteata | Albizia | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1691.8220000000013
TPSA？: 612.0800000000003
MolLogP？: -5.697000000000009
Number of H-Donors: 21
Number of H-Acceptors: 38
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|