Summary

IMPPAT Phytochemical identifier: IMPHY005940

Phytochemical name: Thunbergol

Synonymous chemical names:
thunbergol, thunbergolf

External chemical identifiers:
CID:5363523

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Chemical structure information

SMILES:
C/C/1=C/CC/C(=C/CCC(/C=C/C(CC1)C(C)C)(C)O)/C

InChI:
InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9-

InChIKey:
YAPXSYXFLHDPCK-GHMSYJMUSA-N

DeepSMILES:
C/C=C/CC/C=C/CCC/C=C/CCC%14))CC)C)))))C)O)))))/C

Functional groups:
C/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:
C1=CCCCC=CCCCC=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: 2.911

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Chemical structure download