Summary

IMPPAT Phytochemical identifier: IMPHY007627

Phytochemical name: Aucubigenin

Synonymous chemical names:
aucubigenin

External chemical identifiers:
CID:163040

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Chemical structure information

SMILES:
OCC1=C[C@H]([C@H]2[C@@H]1[C@H](O)OC=C2)O

InChI:
InChI=1S/C9H12O4/c10-4-5-3-7(11)6-1-2-13-9(12)8(5)6/h1-3,6-12H,4H2/t6-,7+,8+,9+/m0/s1

InChIKey:
BACWCXKATFIVFS-JQCXWYLXSA-N

DeepSMILES:
OCC=C[C@H][C@H][C@@H]5[C@H]O)OC=C6))))))O

Functional groups:
CC(C)=CC, CO, O[C@H]1CCC=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2COC=CC2C1

Scaffold Graph/Node level:
C1CC2CCOCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 3.654

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Chemical structure download