Summary

IMPPAT Phytochemical identifier: IMPHY000179

Phytochemical name: Trifolione D

Synonymous chemical names:
trifolione d

External chemical identifiers:
CID:10568746, ZINC:ZINC000038784077

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Chemical structure information

SMILES:
OCC1(CO)CC(=O)C[C@@]2([C@@H]1C[C@H](O)C1=C[C@](CC[C@@H]21)(C)C=C)C

InChI:
InChI=1S/C20H30O4/c1-4-18(2)6-5-15-14(10-18)16(24)7-17-19(15,3)8-13(23)9-20(17,11-21)12-22/h4,10,15-17,21-22,24H,1,5-9,11-12H2,2-3H3/t15-,16+,17+,18-,19+/m1/s1

InChIKey:
GUCMEFFLGFUFEJ-SPOLIRPYSA-N

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

Functional groups:
C=CC, CC(C)=O, CC=C(C)C, 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: 3.203

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Chemical structure download