Summary

IMPPAT Phytochemical identifier: IMPHY012315

Phytochemical name: Higenamine

Synonymous chemical names:
higenamine, norcoclaurine

External chemical identifiers:
CID:114840, ChEMBL:CHEMBL19344, ChEBI:18418, FDASRS:TBV5O16GAP, SureChEMBL:SCHEMBL636788, MolPort-003-986-980

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Chemical structure information

SMILES:
Oc1ccc(cc1)CC1NCCc2c1cc(O)c(c2)O

InChI:
InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2

InChIKey:
WZRCQWQRFZITDX-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))CCNCCcc6ccO)cc6)O

Functional groups:
CNC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2NCCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.38

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Chemical structure download