Summary

IMPPAT Phytochemical identifier: IMPHY003577

Phytochemical name: Berbamine

Synonymous chemical names:
berbamine, berbenine

External chemical identifiers:
CID:275182, ChEMBL:CHEMBL504323, ChEBI:3063, ZINC:ZINC000030726840, FDASRS:V5KM4XJ0WM, SureChEMBL:SCHEMBL19039, MolPort-001-728-239

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4O)cc1)C

InChI:
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1

InChIKey:
DFOCUWZXJBAUSQ-URLMMPGGSA-N

DeepSMILES:
COccOC))cccc6Occcccc6OC))))CCN[C@H]6CccccOcccC[C@H]%22NCC%26))C))))ccc6O))))))))cc6))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.893

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Chemical structure download