Simmondsin
AlkaPlorer ID: AK313539
Synonym: [6-(β-D-Glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene]acetonitrile, 2-Cyanomethylene-1-glucosyloxy-3-hydroxy-4,5-dimethoxycyclohexane
IUPAC Name: (2E)-2-[2-hydroxy-3,4-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Structure
SMILES: COC1CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C(O)C1OC
InChI: InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3-
InChIKey: KURSRHBVYUACKS-CLTKARDFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Simmondsia chinensis | Simmondsia | Simmondsiaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Simmondsia | Simmondsiaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 375.37400000000014
TPSA？: 161.86
MolLogP？: -2.5839199999999973
Number of H-Donors: 5
Number of H-Acceptors: 10
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|