Summary

IMPPAT Phytochemical identifier: IMPHY012439

Phytochemical name: O-methylthalibrine

Synonymous chemical names:
o-methylthalibrine

External chemical identifiers:
CID:185953, ChEMBL:CHEMBL447344, ZINC:ZINC000044305583

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Chemical structure information

SMILES:
COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC

InChI:
InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/t32-,33-/m0/s1

InChIKey:
UHYCXSGUNAWVBW-LQJZCPKCSA-N

DeepSMILES:
COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOC))cc6)OC)))))))))))))))))))C[C@@H]NC)CCcc6ccOC))cc6)OC

Functional groups:
CN(C)C, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1

Scaffold Graph/Node level:
C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CCCCC43)CC2)C1

Scaffold Graph level:
C1CC(CC2CCC(CC3CCCC4CCCCC43)CC2)CC(CC2CCCC3CCCCC32)C1

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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: 0.341

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Chemical structure download