Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002924

Phytochemical name: Anisomelol

Synonymous chemical names:
Anisomelol, anisomelol

External chemical identifiers:
CID:CID_177612670

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Chemical structure information

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

InChI:
InChI=1S/C20H32O/c1-16(2)20-13-11-17(3)7-5-9-19(15-21)10-6-8-18(4)12-14-20/h7,10,12,20-21H,1,5-6,8-9,11,13-15H2,2-4H3/b17-7+,18-12+,19-10+

InChIKey:
XRDSQKYTQNTJEH-GKIMJSDBSA-N

DeepSMILES:
OC/C=C/CC/C=C/CCCC/C=C/CC\%14)))/C))))C=C)C)))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=CCCCCC=CCC1

Scaffold Graph/Node level:
C1CCCCCCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Cembrane diterpenoids

NP-Likeness score: 2.153

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Chemical structure download