Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016591

Phytochemical name: Thespone

Synonymous chemical names:
thespone, Thespone

External chemical identifiers:
CID:CID_5321935

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Chemical structure information

SMILES:
O=C1C(=Cc2c(C1=O)c(C)cc1c2c(C)co1)C

InChI:
InChI=1S/C15H12O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-6H,1-3H3

InChIKey:
NOOPZJRIWGLYAJ-UHFFFAOYSA-N

DeepSMILES:
O=CC=CccC6=O))cC)ccc6cC)co5))))))))))C

Functional groups:
CC1=CccC(=O)C1=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2c(ccc3occc23)C1=O

Scaffold Graph/Node level:
OC1CCC2C3CCOC3CCC2C1O

Scaffold Graph level:
CC1CCC2C3CCCC3CCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 1.737

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Chemical structure download