Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009140

Phytochemical name: Ferulol

Synonymous chemical names:
2-formyl-1,1,5-trimethylcyclohexa-2,5-dien-4-ol (ferulol)

External chemical identifiers:
CID:CID_12309880

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Chemical structure information

SMILES:
O=CC1=CC(O)C(=CC1(C)C)C

InChI:
InChI=1S/C10H14O2/c1-7-5-10(2,3)8(6-11)4-9(7)12/h4-6,9,12H,1-3H3

InChIKey:
CHLDALNTQGWQLM-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCO)C=CC6C)C)))C

Functional groups:
CC=C(C=O)C, CO, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC=CC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.083

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Chemical structure download