Summary

IMPPAT Phytochemical identifier: IMPHY017111

Phytochemical name: Trypethelone

Synonymous chemical names:
trypethelone

External chemical identifiers:
CID:14556962

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Chemical structure information

SMILES:
Oc1cc(C)c2c(c1)C(=O)C(=O)C1=C2OC(C1(C)C)C

InChI:
InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3

InChIKey:
MKAVSGZPSXLJKL-UHFFFAOYSA-N

DeepSMILES:
OcccC)ccc6)C=O)C=O)C=C6OCC5C)C))C

Functional groups:
O=C1ccC2=C(CCO2)C1=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=O)c2ccccc2C2=C1CCO2

Scaffold Graph/Node level:
OC1C(O)C2CCOC2C2CCCCC12

Scaffold Graph level:
CC1C(C)C2CCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 2.323

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Chemical structure download