Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008426

Phytochemical name: Pierardine

Synonymous chemical names:
pierardine, Pierardine

External chemical identifiers:
CID:CID_14862613

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Chemical structure information

SMILES:
CN(CCC[C@@H]1OC(=O)c2c1cccc2)C

InChI:
InChI=1S/C13H17NO2/c1-14(2)9-5-8-12-10-6-3-4-7-11(10)13(15)16-12/h3-4,6-7,12H,5,8-9H2,1-2H3/t12-/m0/s1

InChIKey:
NDHVOUMIKBJAQL-LBPRGKRZSA-N

DeepSMILES:
CNCCC[C@@H]OC=O)cc5cccc6))))))))))))C

Functional groups:
cC(=O)OC, CN(C)C

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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: Benzofurans

ClassyFire Subclass: Benzofuranones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 0.352

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Chemical structure download