Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000024

Phytochemical name: Humulene

Synonymous chemical names:
alpha-humelene, Humulene, humulene, humnulene, α- humulene, α-humelene, α-humulen, α-hurnulene, caryophyllene, alpha, humulene, alpha, α-humulene, alpha-humulene, alpha-Humulene, α-caryophyllene, alpha humulene, alpha-caryophyllene

External chemical identifiers:
CID:CID_5281520, ChEMBL:CHEMBL251280, ChEBI:CHEBI:5768, ZINC:ZINC000030726967, FDASRS:54W56MD2WD, SureChEMBL:SCHEMBL106386, MolPort-003-936-163

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Chemical structure information

SMILES:
C/C/1=C\CC(C)(C)/C=C/C/C(=C/CC1)/C

InChI:
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+

InChIKey:
FAMPSKZZVDUYOS-HRGUGZIWSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=CCCC=CC1

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: 3.18

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Chemical structure download