Summary

IMPPAT Phytochemical identifier: IMPHY002293

Phytochemical name: Coleonone

Synonymous chemical names:
coleonone

External chemical identifiers:
CID:101306716, ZINC:ZINC000015168636

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Chemical structure information

SMILES:
C=C[C@]1(C)O[C@]2(C)CC[C@@H]3[C@]([C@H]2CC1=O)(C)CCCC3(C)C

InChI:
InChI=1S/C20H32O2/c1-7-19(5)16(21)13-15-18(4)11-8-10-17(2,3)14(18)9-12-20(15,6)22-19/h7,14-15H,1,8-13H2,2-6H3/t14-,15+,18-,19-,20+/m0/s1

InChIKey:
YCXYYSOMBUICDN-SBCNTATESA-N

DeepSMILES:
C=C[C@]C)O[C@]C)CC[C@@H][C@][C@H]6CC%10=O))))C)CCCC6C)C

Functional groups:
C=CC, CC(C)=O, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1COC2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
OC1COC2CCC3CCCCC3C2C1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.1

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Chemical structure download