Summary

IMPPAT Phytochemical identifier: IMPHY014707

Phytochemical name: (S)-Laudanosine

Synonymous chemical names:
(+)laudanosine

External chemical identifiers:
CID:73397, ChEMBL:CHEMBL519894, ChEBI:6389, ZINC:ZINC000000621833, FDASRS:DA7R5WVN48, SureChEMBL:SCHEMBL466528, MolPort-001-728-116

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC

InChI:
InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1

InChIKey:
KGPAYJZAMGEDIQ-KRWDZBQOSA-N

DeepSMILES:
COcccccc6OC)))))C[C@@H]NC)CCcc6ccOC))cc6)OC

Functional groups:
CN(C)C, 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: 0.61

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Chemical structure download