Summary
IMPPAT Phytochemical identifier: IMPHY012284
Phytochemical name: Laudanine
Synonymous chemical names:laudanine
External chemical identifiers:CID:92732, ChEMBL:CHEMBL1425007, ChEBI:76106, FDASRS:994445H0VB, SureChEMBL:SCHEMBL679496
Chemical structure information
SMILES:
COc1ccc(cc1O)CC1N(C)CCc2c1cc(OC)c(c2)OCInChI:
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,7-9H2,1-4H3InChIKey:
MPYHGNAJOKCMAQ-UHFFFAOYSA-NDeepSMILES:
COcccccc6O)))CCNC)CCcc6ccOC))cc6)OCFunctional groups:
CN(C)C, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc(CC2NCCc3ccccc32)cc1Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire 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
Chemical structure download
