Summary

IMPPAT Phytochemical identifier: IMPHY001780

Phytochemical name: 7-[4-(3-Methylbut-2-enoxy)phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one

Synonymous chemical names:
auricularin

External chemical identifiers:
CID:15736246, ZINC:ZINC000014811890

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Chemical structure information

SMILES:
CC(=CCOc1ccc(cc1)c1coc2c(c1=O)ccc1c2OCO1)C

InChI:
InChI=1S/C21H18O5/c1-13(2)9-10-23-15-5-3-14(4-6-15)17-11-24-20-16(19(17)22)7-8-18-21(20)26-12-25-18/h3-9,11H,10,12H2,1-2H3

InChIKey:
KDAFLQGRKPXBKJ-UHFFFAOYSA-N

DeepSMILES:
CC=CCOcccccc6))ccoccc6=O))cccc6OCO5)))))))))))))))))))C

Functional groups:
CC=C(C)C, c1cOCO1, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c3c(ccc12)OCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C1CCC1OCOC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C3CCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 0.961

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Chemical structure download