Summary

IMPPAT Phytochemical identifier: IMPHY001385

Phytochemical name: Vanilloloside

Synonymous chemical names:
vanilloloside

External chemical identifiers:
CID:44577222, ChEMBL:CHEMBL468568, ChEBI:68967, ZINC:ZINC000040880628, FDASRS:UU9VCO3B28, SureChEMBL:SCHEMBL15345361, MolPort-019-936-976

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2OC)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

InChIKey:
SIMPNXWTAVEOTO-RKQHYHRCSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6OC))))CO)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cOC, cO[C@@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.746

---

Chemical structure download