Summary

IMPPAT Phytochemical identifier: IMPHY000620

Phytochemical name: Trifolione B

Synonymous chemical names:
trifolione b

External chemical identifiers:
CID:10805526, ZINC:ZINC000015060812

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Chemical structure information

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

InChI:
InChI=1S/C20H30O3/c1-5-18(2)7-6-15-14(11-18)16(23)8-17-19(3,12-21)9-13(22)10-20(15,17)4/h5,11,15-17,21,23H,1,6-10,12H2,2-4H3/t15-,16+,17-,18-,19-,20+/m1/s1

InChIKey:
IELVJZDCYZGSKG-BGSOWLKRSA-N

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

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: 3.598

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Chemical structure download