Summary

IMPPAT Phytochemical identifier: IMPHY009522

Phytochemical name: Northalibroline

Synonymous chemical names:
northalibroline

External chemical identifiers:
CID:129021

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Chemical structure information

SMILES:
COc1ccc2c(c1)C[C@@H](N([C@H]2Cc1ccc(c(c1)Oc1ccc(cc1)CC1NCCc2c1cc(O)c(c2)OC)O)C)O

InChI:
InChI=1S/C35H38N2O6/c1-37-30(27-10-9-26(41-2)17-24(27)19-35(37)40)15-22-6-11-31(38)34(16-22)43-25-7-4-21(5-8-25)14-29-28-20-32(39)33(42-3)18-23(28)12-13-36-29/h4-11,16-18,20,29-30,35-36,38-40H,12-15,19H2,1-3H3/t29?,30-,35-/m0/s1

InChIKey:
GREGWBBWKKBCEU-PWXALIIZSA-N

DeepSMILES:
COcccccc6)C[C@@H]N[C@H]6Ccccccc6)Occcccc6))CCNCCcc6ccO)cc6)OC))))))))))))))))))O)))))))C))O

Functional groups:
CNC, C[C@H](O)N(C)C, cO, 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: 0.923

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Chemical structure download