Summary

IMPPAT Phytochemical identifier: IMPHY007090

Phytochemical name: O-Methylpsychotrine

Synonymous chemical names:
o-methylpsychotrine

External chemical identifiers:
CID:65033, ChEMBL:CHEMBL471812, ChEBI:81067, ZINC:ZINC000015150973, FDASRS:V7C64CD3BR, SureChEMBL:SCHEMBL181482

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Chemical structure information

SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC

InChI:
InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3/t18-,21-,25-/m0/s1

InChIKey:
FBRKYRSUSJWLHH-HMHJJOSWSA-N

DeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10CC=NCCcc6ccOC))cc6)OC)))))))))))))))cccc6)OC)))OC

Functional groups:
CN(C)C, cC(C)=NC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN=C2CC1CCN2CCc3ccccc3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Emetine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.845

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Chemical structure download