Summary

IMPPAT Phytochemical identifier: IMPHY010189

Phytochemical name: Thunbergene

Synonymous chemical names:
cembrene

External chemical identifiers:
CID:11747713, ZINC:ZINC000008436875

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Chemical structure information

SMILES:
C/C/1=C/CC/C(=C/C/C=C(C=C[C@@H](CC1)C(C)C)/C)/C

InChI:
InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11-/t20-/m0/s1

InChIKey:
DMHADBQKVWXPPM-PDDCSNRZSA-N

DeepSMILES:
C/C=C/CC/C=C/C/C=CC=C[C@@H]CC%14))CC)C)))))/C)))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC=CCCC=CCCCC=C1

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: 2.767

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Chemical structure download