Summary

IMPPAT Phytochemical identifier: IMPHY016936

Phytochemical name: (+)-Humulenol I

Synonymous chemical names:
humulenol i, humulenol-i

External chemical identifiers:
CID:101417891

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Chemical structure information

SMILES:
C/C/1=C/CCC(=C)C(CC(/C=CC1)(C)C)O

InChI:
InChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6-,12-7-

InChIKey:
NMGJCQNNUTYSJJ-XDPIJNQUSA-N

DeepSMILES:
C/C=C/CCC=C)CCC/C=CC%11)))C)C)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC=CCC=CCCC1

Scaffold Graph/Node level:
CC1CCCCCCCCCC1

Scaffold Graph level:
CC1CCCCCCCCCC1

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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: Humulane sesquiterpenoids

NP-Likeness score: 3.546

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Chemical structure download