Summary

IMPPAT Phytochemical identifier: IMPHY014985

Phytochemical name: (S)-Laudanine

Synonymous chemical names:
laudanidine,(+)

External chemical identifiers:
CID:821396, ChEMBL:CHEMBL251625, ChEBI:76101, ZINC:ZINC000000338225, FDASRS:347215J9V9, SureChEMBL:SCHEMBL15696580

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Chemical structure information

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

InChI:
InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1

InChIKey:
MPYHGNAJOKCMAQ-INIZCTEOSA-N

DeepSMILES:
COcccccc6O)))C[C@@H]NC)CCcc6ccOC))cc6)OC

Functional groups:
CN(C)C, 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: 0.913

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Chemical structure download