Summary

IMPPAT Phytochemical identifier: IMPHY013087

Phytochemical name: Selinone

Synonymous chemical names:
archangelone, selinone

External chemical identifiers:
CID:12305191

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Chemical structure information

SMILES:
CC(=CCOc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O)C

InChI:
InChI=1S/C20H20O5/c1-12(2)7-8-24-15-5-3-13(4-6-15)18-11-17(23)20-16(22)9-14(21)10-19(20)25-18/h3-7,9-10,18,21-22H,8,11H2,1-2H3

InChIKey:
GYSDUVRPSWKYDJ-UHFFFAOYSA-N

DeepSMILES:
CC=CCOcccccc6))CCC=O)ccO6)cccc6O)))O)))))))))))))))C

Functional groups:
CC=C(C)C, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.682

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Chemical structure download