Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007936

Phytochemical name: Curzerenone

Synonymous chemical names:
curzerenone (2), zedoarone, Curzerenone, curzerenone, 4(5H)-Benzofuranone, 6-ethenyl-6,7-dihydro-3,6-dimethyl-5-(1-methylethenyl)-, trans-, Zedoarone

External chemical identifiers:
CID:CID_3081930, ChEBI:CHEBI:80812, ZINC:ZINC000013412797, MolPort-039-141-865

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Chemical structure information

SMILES:
C=C[C@@]1(C)Cc2occ(c2C(=O)[C@@H]1C(=C)C)C

InChI:
InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1

InChIKey:
ZVMJXSJCBLRAPD-ZFWWWQNUSA-N

DeepSMILES:
C=C[C@@]C)Ccoccc5C=O)[C@@H]9C=C)C)))))C

Functional groups:
C=CC, coc, cC(=O)C, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCc2occc21

Scaffold Graph/Node level:
OC1CCCC2OCCC12

Scaffold Graph level:
CC1CCCC2CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 2.653

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Chemical structure download