Summary

IMPPAT Phytochemical identifier: IMPHY017241

Phytochemical name: Torquatone

Synonymous chemical names:
torquatone

External chemical identifiers:
CID:256516, ChEMBL:CHEMBL1972146, ZINC:ZINC000001730929, SureChEMBL:SCHEMBL11422414

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Chemical structure information

SMILES:
COc1c(C(=O)CC(C)C)c(OC)c(c(c1C)OC)C

InChI:
InChI=1S/C16H24O4/c1-9(2)8-12(17)13-15(19-6)10(3)14(18-5)11(4)16(13)20-7/h9H,8H2,1-7H3

InChIKey:
PYUCCSKQLHUKCA-UHFFFAOYSA-N

DeepSMILES:
COccC=O)CCC)C))))cOC))ccc6C))OC)))C

Functional groups:
cC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Acyl phloroglucinols

NP-Likeness score: 0.775

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Chemical structure download