Simmondsin; 4-O-De-Me
AlkaPlorer ID: AK313540
Synonym: 4-O-Demethylsimmondsin
IUPAC Name: (2E)-2-[2,4-dihydroxy-3-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Structure
SMILES: COC1C(O)CC(OC2OC(CO)C(O)C(O)C2O)/C(=C/C#N)C1O
InChI: InChI=1S/C15H23NO9/c1-23-14-7(18)4-8(6(2-3-16)10(14)19)24-15-13(22)12(21)11(20)9(5-17)25-15/h2,7-15,17-22H,4-5H2,1H3/b6-2-
InChIKey: SDYUFOBSNZFKRM-KXFIGUGUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Simmondsia chinensis | Simmondsia | Simmondsiaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 361.3470000000001
TPSA？: 172.86
MolLogP？: -3.238019999999997
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|