Summary

IMPPAT Phytochemical identifier: IMPHY010005

Phytochemical name: Humulane-1,6-dien-3-ol

Synonymous chemical names:
humulane-1,6,dien-3-ol, humulane-1,6-dien-3-ol, humulane1,6-dien-3ol, humulene-1,6-diene-3-ol

External chemical identifiers:
CID:5353015

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Chemical structure information

SMILES:
CC1/C=C/C(C)(C)CCC/C(=CC(C1)O)/C

InChI:
InChI=1S/C15H26O/c1-12-6-5-8-15(3,4)9-7-13(2)11-14(16)10-12/h7,9-10,13-14,16H,5-6,8,11H2,1-4H3/b9-7+,12-10-

InChIKey:
OLKBYNHEDMHHQA-IOIMVZBSSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCCC=CCCC1

Scaffold Graph/Node level:
C1CCCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCCC1

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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: 2.726

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Chemical structure download