Summary

IMPPAT Phytochemical identifier: IMPHY000180

Phytochemical name: Trifolione A

Synonymous chemical names:
trifolione a

External chemical identifiers:
CID:10494596, ZINC:ZINC000038881190

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Chemical structure information

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

InChI:
InChI=1S/C20H30O2/c1-5-18(2)9-8-16-14(10-18)6-7-17-19(3,13-21)11-15(22)12-20(16,17)4/h5,10,16-17,21H,1,6-9,11-13H2,2-4H3/t16-,17-,18-,19-,20+/m1/s1

InChIKey:
HKFZBGDCJPXQHN-WAPOTWQKSA-N

DeepSMILES:
C=C[C@]C)CC[C@@H]C=C6)CC[C@H][C@@]6C)CC=O)C[C@]6C)CO

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: 3.461

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Chemical structure download