Summary
IMPPAT Phytochemical identifier: IMPHY006440
Phytochemical name: Psychotrine
Synonymous chemical names:psychotrine
External chemical identifiers:CID:5462438
Chemical structure information
SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=C2C=C(OC)C(=O)C=C2CCN1)cc(c(c3)OC)OCInChI:
InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,29H,5-11,16H2,1-4H3/t17-,20-,24-/m0/s1InChIKey:
CLNILJPYOXIKRO-REIDKSKDSA-NDeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10CC=CC=COC))C=O)C=C6CCN%10))))))))))))))cccc6)OC)))OCFunctional groups:
CN(C)C, COC1=CC2=C(C)NCCC2=CC1=O, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=CC2=C(CC3CCN4CCc5ccccc5C4C3)NCCC2=C1Scaffold Graph/Node level:
OC1CCC2C(CCNC2CC2CCN3CCC4CCCCC4C3C2)C1Scaffold Graph level:
CC1CCC2C(CCCC2CC2CCC3CCC4CCCCC4C3C2)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Isoquinolines and derivatives
ClassyFire Subclass: Isoquinolones and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids
NP-Likeness score: 1.169
Chemical structure download
