Summary

IMPPAT Phytochemical identifier: IMPHY009121

Phytochemical name: Verbenalol

Synonymous chemical names:
verbenalol

External chemical identifiers:
CID:12444745, ZINC:ZINC000014828194

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C(=O)C[C@@H]2C)O

InChI:
InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,8-9,11,14H,3H2,1-2H3/t5-,8+,9-,11+/m0/s1

InChIKey:
ICLHTGIHDLYEDX-PPZZJSARSA-N

DeepSMILES:
COC=O)C=CO[C@H][C@H][C@@H]6C=O)C[C@@H]5C))))))O

Functional groups:
CC(C)=O, COC(=O)C1=CO[C@@H](O)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2COC=CC12

Scaffold Graph/Node level:
OC1CCC2COCCC12

Scaffold Graph level:
CC1CCC2CCCCC12

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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: 2.224

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Chemical structure download