3,21-Dihydroxy-12-oleanen-28-oic acid; (3β,21β)-form, 21E-Cinnamoyl, 3-O-[β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→6)-2-acetamido-2-deoxy-β-D-glucopyranoside], 28-O-[α-L-arabinofuranosyl-(1→4)-[β-D-glucopyranosyl-(1→3)]-α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranosyl] ester
AlkaPlorer ID: AK296365
Synonym: Enterolosaponin A
IUPAC Name: [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3-(3-phenylprop-2-enoyloxy)-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)C=CC6=CC=CC=C6)CC5(C(=O)OC5OC(CO)C(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C6O)C(OC6OC(CO)C(O)C(O)C6O)C5O)CCC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O
InChI: InChI=1S/C80H121NO36/c1-33-63(113-69-60(99)54(93)42(29-84)108-69)64(114-70-61(100)57(96)52(91)40(27-82)107-70)62(101)71(106-33)116-66-58(97)53(92)41(28-83)109-73(66)117-74(102)80-24-23-78(8)36(37(80)25-75(3,4)47(26-80)111-48(88)18-15-35-13-11-10-12-14-35)16-17-45-77(7)21-20-46(76(5,6)44(77)19-22-79(45,78)9)112-67-49(81-34(2)85)56(95)55(94)43(110-67)32-105-72-65(51(90)39(87)31-104-72)115-68-59(98)50(89)38(86)30-103-68/h10-16,18,33,37-47,49-73,82-84,86-87,89-101H,17,19-32H2,1-9H3,(H,81,85)
InChIKey: PEXFWZVVZDIHIL-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Enterolobium contortisiliquum | Enterolobium | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1672.819000000001
TPSA？: 565.8300000000003
MolLogP？: -4.2389000000000046
Number of H-Donors: 19
Number of H-Acceptors: 36
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|