Summary

IMPPAT Phytochemical identifier: IMPHY013309

Phytochemical name: Valerianol

Synonymous chemical names:
kusunol

External chemical identifiers:
CID:146808

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Chemical structure information

SMILES:
CC1CCC=C2C1(C)CC(CC2)C(O)(C)C

InChI:
InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3

InChIKey:
MQWIFDHBNGIVPO-UHFFFAOYSA-N

DeepSMILES:
CCCCC=CC6C)CCCC6))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eremophilane sesquiterpenoids, Germacrane sesquiterpenoids, Valerane sesquiterpenoids

NP-Likeness score: 2.744

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Chemical structure download