EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:16777 - berbamunine
| Formula | C36H40N2O6 |
| Net Charge | 0 |
| Average Mass | 596.724 |
| Monoisotopic Mass | 596.28864 |
| SMILES | COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CCN4C)cc3)c1)N(C)CC2 |
| 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 |
| Roles Classification |
|---|
| Biological Role: | metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| berbamunine (CHEBI:16777) is a benzyltetrahydroisoquinoline (CHEBI:26901) |
| berbamunine (CHEBI:16777) is a bisbenzylisoquinoline alkaloid (CHEBI:133004) |
| berbamunine (CHEBI:16777) is a isoquinolinol (CHEBI:24923) |
| berbamunine (CHEBI:16777) is conjugate base of berbamuninium(2+) (CHEBI:57894) |
| Incoming Relation(s) |
| 2'-norberbamunine (CHEBI:845) has functional parent berbamunine (CHEBI:16777) |
| berbamuninium(2+) (CHEBI:57894) is conjugate acid of berbamunine (CHEBI:16777) |
| IUPAC Name |
|---|
| (1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol |
| Synonyms | Source |
|---|---|
| Berbamunine | KEGG COMPOUND |
| (1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol | KEGG COMPOUND |
| (1S)-1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol | ChEBI |