Summary

IMPPAT Phytochemical identifier: IMPHY007289

Phytochemical name: (Z)-3-[(4R,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-en-1-ol

Synonymous chemical names:
valerenol

External chemical identifiers:
CID:91747207

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Chemical structure information

SMILES:
OC/C(=C[C@H]1CC[C@@H](C2C1=C(C)CC2)C)/C

InChI:
InChI=1S/C15H24O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8,11,13-14,16H,4-7,9H2,1-3H3/b10-8-/t11-,13+,14?/m0/s1

InChIKey:
KIQXKOUFPHTUQS-PNTQQESLSA-N

DeepSMILES:
OC/C=C[C@H]CC[C@@H]CC6=CC)CC5)))))C))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCC2C1

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: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Valerenane sesquiterpenoids

NP-Likeness score: 2.731

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Chemical structure download