Simmondsin; 3-O-De-Me, 2'-O-(4-hydroxy-3-methoxy-Z-cinnamoyl)
AlkaPlorer ID: AK313541
Synonym: None
IUPAC Name: [2-[(2E)-2-(cyanomethylidene)-3,4-dihydroxy-5-methoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Structure
SMILES: COC1=CC(/C=C\C(=O)OC2C(OC3CC(OC)C(O)C(O)/C3=C\C#N)OC(CO)C(O)C2O)=CC=C1O
InChI: InChI=1S/C25H31NO12/c1-34-16-9-12(3-5-14(16)28)4-6-19(29)38-24-23(33)22(32)18(11-27)37-25(24)36-15-10-17(35-2)21(31)20(30)13(15)7-8-26/h3-7,9,15,17-18,20-25,27-28,30-33H,10-11H2,1-2H3/b6-4-,13-7-
InChIKey: RSANRMXIULPPSK-LNPZZTDESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Simmondsia chinensis | Simmondsia | Simmondsiaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 537.5180000000003
TPSA？: 208.39
MolLogP？: -1.2595199999999993
Number of H-Donors: 6
Number of H-Acceptors: 13
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|