Summary

IMPPAT Phytochemical identifier: IMPHY001505

Phytochemical name: Coclaurine

Synonymous chemical names:
coclaurine

External chemical identifiers:
CID:160487, ChEMBL:CHEMBL446211, ChEBI:15950, ZINC:ZINC000000896120, FDASRS:CW1576313Y, SureChEMBL:SCHEMBL20683184, MolPort-019-904-720

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Chemical structure information

SMILES:
COc1cc2CCN[C@H](c2cc1O)Cc1ccc(cc1)O

InChI:
InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1

InChIKey:
LVVKXRQZSRUVPY-HNNXBMFYSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10O))))Ccccccc6))O

Functional groups:
CNC, cO, cOC

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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: 1.365

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Chemical structure download