Summary

IMPPAT Phytochemical identifier: IMPHY008016

Phytochemical name: 6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one

Synonymous chemical names:
hypecoumine

External chemical identifiers:
CID:127491

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Chemical structure information

SMILES:
O=C1OC(c2c1c1OCOc1cc2)c1nccc2c1cc1OCOc1c2

InChI:
InChI=1S/C19H11NO6/c21-19-15-10(1-2-12-18(15)25-8-22-12)17(26-19)16-11-6-14-13(23-7-24-14)5-9(11)3-4-20-16/h1-6,17H,7-8H2

InChIKey:
PMPWZNJOVFBHJT-UHFFFAOYSA-N

DeepSMILES:
O=COCcc5cOCOc5cc9)))))))))cncccc6ccOCOc5c9

Functional groups:
c1cOCO1, cC(=O)OC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2nccc3cc4c(cc23)OCO4)c2ccc3c(c21)OCO3

Scaffold Graph/Node level:
OC1OC(C2NCCC3CC4OCOC4CC32)C2CCC3OCOC3C12

Scaffold Graph level:
CC1CC(C2CCCC3CC4CCCC4CC32)C2CCC3CCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Phthalide isoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP-Likeness score: 0.97

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Chemical structure download