Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001506

Phytochemical name: (1R,4Z,8Z)-6,6,9-trimethyl-2-methylidenecycloundeca-4,8-dien-1-ol

Synonymous chemical names:
Humulenol, humulenol ii, Humulenol II

External chemical identifiers:
CID:CID_101297587, ZINC:ZINC000014441779

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Chemical structure information

SMILES:
C/C/1=C/CC(C)(C)/C=C\CC(=C)[C@@H](CC1)O

InChI:
InChI=1S/C15H24O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10,14,16H,2,6-8,11H2,1,3-4H3/b10-5-,12-9-/t14-/m1/s1

InChIKey:
ZHCPVYWHSOILQL-LWRPEEJLSA-N

DeepSMILES:
C/C=C/CCC)C)/C=C\CC=C)[C@@H]CC\%11))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC=CCCC=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: 3.557

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Chemical structure download