Summary

IMPPAT Phytochemical identifier: IMPHY012941

Phytochemical name: Anthriscusin

Synonymous chemical names:
anthriscusin

External chemical identifiers:
CID:6443833, ZINC:ZINC000001895280, MolPort-039-338-604

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Chemical structure information

SMILES:
C/C=C(C(=O)OC/C=C/c1cc(OC)c2c(c1)OCO2)/COC(=O)/C(=CC)/C

InChI:
InChI=1S/C21H24O7/c1-5-14(3)20(22)26-12-16(6-2)21(23)25-9-7-8-15-10-17(24-4)19-18(11-15)27-13-28-19/h5-8,10-11H,9,12-13H2,1-4H3/b8-7+,14-5-,16-6-

InChIKey:
FHPUFLKSIYHWOR-SBRHMQLSSA-N

DeepSMILES:
C/C=CC=O)OC/C=C/cccOC))ccc6)OCO5)))))))))))))/COC=O)/C=CC))/C

Functional groups:
C/C=C(/C)C(=O)OC, c/C=C/C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 1.421

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Chemical structure download