Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003559

Phytochemical name: Oxyhydrastinine

Synonymous chemical names:
Oxyhydrastinine, oxyhydrastinine, oxy-hydrastinine

External chemical identifiers:
CID:CID_160522, ChEMBL:CHEMBL4168934, ZINC:ZINC000005966916, SureChEMBL:SCHEMBL3864739, MolPort-000-881-203

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Chemical structure information

SMILES:
CN1CCc2c(C1=O)cc1c(c2)OCO1

InChI:
InChI=1S/C11H11NO3/c1-12-3-2-7-4-9-10(15-6-14-9)5-8(7)11(12)13/h4-5H,2-3,6H2,1H3

InChIKey:
WIUVXEAALLSOQN-UHFFFAOYSA-N

DeepSMILES:
CNCCccC6=O))cccc6)OCO5

Functional groups:
cC(=O)N(C)C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NCCc2cc3c(cc21)OCO3

Scaffold Graph/Node level:
OC1NCCC2CC3OCOC3CC21

Scaffold Graph level:
CC1CCCC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Isoquinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP-Likeness score: 0.55

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Chemical structure download