Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002931

Phytochemical name: Reticuline

Synonymous chemical names:
+-reticuline, reticuline, (+), (+)reticuline, reticuline, Reticuline, (+)-reticuline, l(+)-reticuline, reticuline,(+), (s)-reticuline

External chemical identifiers:
CID:CID_439653, ChEMBL:CHEMBL235212, ChEBI:CHEBI:16718, ZINC:ZINC000000895630, FDASRS:X35Z551WT4, SureChEMBL:SCHEMBL147597, MolPort-005-981-212

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Chemical structure information

SMILES:
COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC

InChI:
InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1

InChIKey:
BHLYRWXGMIUIHG-HNNXBMFYSA-N

DeepSMILES:
COcccccc6O)))C[C@@H]NC)CCcc6ccO)cc6)OC

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

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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: 1.071

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Chemical structure download