UNPD133653
AlkaPlorer ID: AK038647
Synonym: None
IUPAC Name: (2E)-2-[(2R,3S,4R,6S)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Structure
SMILES: CO[C@H]1[C@H](O)/C(=C\C#N)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C[C@H]1OC
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-/t8-,9+,10+,11+,12+,13+,14+,15+,16+/m0/s1
InChIKey: KURSRHBVYUACKS-IQUVRYBYSA-N
Reference
Simmondsin, an unusual 2-cyanomethylenecyclohexyl glucoside from Simmondsia californica
PubChem CID: 162968785
LOTUS: LTS0258726
SuperNatural Ⅲ: SN0195905-01
NPASS: NPC167247
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Kalanchoe pinnata | Kalanchoe | Crassulaceae | Saxifragales | 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 |
|---|