Summary

IMPPAT Phytochemical identifier: IMPHY003020

Phytochemical name: Antiarone A

Synonymous chemical names:
antiarone a

External chemical identifiers:
CID:42607769

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc2c(c1O)C(=O)C(=Cc1ccc(c(c1CC=C(C)C)O)O)O2)C

InChI:
InChI=1S/C25H26O6/c1-13(2)5-8-16-15(7-10-18(26)23(16)28)11-21-25(30)22-20(31-21)12-19(27)17(24(22)29)9-6-14(3)4/h5-7,10-12,26-29H,8-9H2,1-4H3

InChIKey:
SFSKUBOZWLSXOU-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))C=O)C=Ccccccc6CC=CC)C)))))O))O))))))O5))))))))))C

Functional groups:
CC=C(C)C, cC=C1OccC1=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)OC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Aurone flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Aurones

NP-Likeness score: 1.267

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Chemical structure download