Summary

IMPPAT Phytochemical identifier: IMPHY000551

Phytochemical name: Trifolione C

Synonymous chemical names:
trifolione c

External chemical identifiers:
CID:10829382, ZINC:ZINC000085640196

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Chemical structure information

SMILES:
OCC1(CO)CC(=O)C[C@@]2([C@@H]1CCC1=C[C@](CC[C@@H]21)(C)C=C)C

InChI:
InChI=1S/C20H30O3/c1-4-18(2)8-7-16-14(9-18)5-6-17-19(16,3)10-15(23)11-20(17,12-21)13-22/h4,9,16-17,21-22H,1,5-8,10-13H2,2-3H3/t16-,17+,18-,19+/m1/s1

InChIKey:
BYDKNUMVSZVMJL-HCXYKTFWSA-N

DeepSMILES:
OCCCO))CC=O)C[C@@][C@@H]6CCC=C[C@]CC[C@@H]%106)))C)C=C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CCC3=CCCCC3C2C1

Scaffold Graph/Node level:
OC1CCC2CCC3CCCCC3C2C1

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: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.164

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Chemical structure download