Summary

IMPPAT Phytochemical identifier: IMPHY010810

Phytochemical name: Thespesone

Synonymous chemical names:
thespesone

External chemical identifiers:
CID:5321934

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Chemical structure information

SMILES:
O=C1C(=C(O)c2c(C1=O)c(C)cc1c2C(C)CO1)C

InChI:
InChI=1S/C15H14O4/c1-6-4-9-10(7(2)5-19-9)12-11(6)15(18)14(17)8(3)13(12)16/h4,7,16H,5H2,1-3H3

InChIKey:
NBWHNPKICLVSGW-UHFFFAOYSA-N

DeepSMILES:
O=CC=CO)ccC6=O))cC)ccc6CC)CO5))))))))))C

Functional groups:
CC1=C(O)ccC(=O)C1=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2c(ccc3c2CCO3)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: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.827

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Chemical structure download