Summary

IMPPAT Phytochemical identifier: IMPHY001008

Phytochemical name: 4,9-dimethoxy-6H-[1,3]dioxolo[4,5-g]chromen-6-one

Synonymous chemical names:
sabandin

External chemical identifiers:
CID:46226658, ChEMBL:CHEMBL611219

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Chemical structure information

SMILES:
COc1c2OCOc2c(c2c1ccc(=O)o2)OC

InChI:
InChI=1S/C12H10O6/c1-14-8-6-3-4-7(13)18-9(6)10(15-2)12-11(8)16-5-17-12/h3-4H,5H2,1-2H3

InChIKey:
LDCAQGBKMDSYGC-UHFFFAOYSA-N

DeepSMILES:
COccOCOc5ccc9ccc=O)o6))))))OC

Functional groups:
c1cOCO1, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCO3

Scaffold Graph/Node level:
OC1CCC2CC3OCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.215

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Chemical structure download