Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004560

Phytochemical name: Berbamunine

Synonymous chemical names:
berbamunine

External chemical identifiers:
CID:CID_440585, ChEMBL:CHEMBL1187468, ChEBI:CHEBI:16777, ZINC:ZINC000004096650, SureChEMBL:SCHEMBL3075431

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Chemical structure information

SMILES:
COc1cc2CCN([C@H](c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC)C

InChI:
InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1

InChIKey:
FDABVSXGAMFQQH-XZWHSSHBSA-N

DeepSMILES:
COcccCCN[C@H]c6cc%10O))))Ccccccc6))Occcccc6O))))C[C@H]NC)CCcc6ccO)cc6)OC))))))))))))))))))))))C

Functional groups:
cOC, cO, CN(C)C, 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: 0.642

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Chemical structure download