Summary

IMPPAT Phytochemical identifier: IMPHY003275

Phytochemical name: Hydrocotarnine

Synonymous chemical names:
hydrocotarnine

External chemical identifiers:
CID:3646, ChEMBL:CHEMBL1606295, ChEBI:92664, ZINC:ZINC000000402960, FDASRS:G22L6JNE61, SureChEMBL:SCHEMBL680035, MolPort-002-513-159

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Chemical structure information

SMILES:
COc1c2CN(C)CCc2cc2c1OCO2

InChI:
InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3

InChIKey:
XXANNZJIZQTCBP-UHFFFAOYSA-N

DeepSMILES:
COccCNC)CCc6ccc%10OCO5

Functional groups:
CN(C)C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)CNCC2

Scaffold Graph/Node level:
C1CC2CC3OCOC3CC2CN1

Scaffold Graph level:
C1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 0.919

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Chemical structure download