Summary

IMPPAT Phytochemical identifier: IMPHY007091

Phytochemical name: Meconin

Synonymous chemical names:
meconin, meconine

External chemical identifiers:
CID:68437, ChEMBL:CHEMBL1333869, ChEBI:173937, ZINC:ZINC000000161294, FDASRS:MK5R222CG0, SureChEMBL:SCHEMBL698750, MolPort-001-822-927

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1C(=O)OC2

InChI:
InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3

InChIKey:
ORFFGRQMMWVHIB-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6C=O)OC5

Functional groups:
cC(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2ccccc21

Scaffold Graph/Node level:
OC1OCC2CCCCC21

Scaffold Graph level:
CC1CCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isocoumarans

ClassyFire Subclass: Isobenzofuranones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 1.019

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Chemical structure download