Summary

IMPPAT Phytochemical identifier: IMPHY003435

Phytochemical name: 6-Valerene-11-ol

Synonymous chemical names:
valerene

External chemical identifiers:
CID:42608163, ZINC:ZINC000059778528

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Chemical structure information

SMILES:
C[C@H]1CC/C(=CC(O)(C)C)/[C@H]2[C@@H]1CC[C@@H]2C

InChI:
InChI=1S/C15H26O/c1-10-5-7-12(9-15(3,4)16)14-11(2)6-8-13(10)14/h9-11,13-14,16H,5-8H2,1-4H3/b12-9+/t10-,11-,13+,14-/m0/s1

InChIKey:
IYMKPZYUEJPWPC-ULKFAFIRSA-N

DeepSMILES:
C[C@H]CC/C=CCO)C)C)))/[C@H][C@@H]6CC[C@@H]5C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CCCC12

Scaffold Graph/Node level:
CC1CCCC2CCCC12

Scaffold Graph level:
CC1CCCC2CCCC12

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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: Valerenane sesquiterpenoids

NP-Likeness score: 2.015

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Chemical structure download