Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006430

Phytochemical name: Isovalencenol

Synonymous chemical names:
isovalencenol, Isovalencenol

External chemical identifiers:
CID:CID_91748873

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Chemical structure information

SMILES:
OCC(C1=C[C@@]2(C(=CCC[C@H]2C)CC1)C)C

InChI:
InChI=1S/C15H24O/c1-11(10-16)13-7-8-14-6-4-5-12(2)15(14,3)9-13/h6,9,11-12,16H,4-5,7-8,10H2,1-3H3/t11?,12-,15+/m1/s1

InChIKey:
MCDRFHDZJOGPFL-ZCADOIRISA-N

DeepSMILES:
OCCC=C[C@@]C=CCC[C@H]6C)))))CC6)))C))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC=C2CC1

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

NP-Likeness score: 2.695

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Chemical structure download