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Berbamine

PubChem CID: 275182

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Compound Synonyms BERBAMINE, 478-61-5, (+)-Berbamine, d-Berbamine, Berbenine, UNII-V5KM4XJ0WM, V5KM4XJ0WM, CCRIS 6538, BERBAMINE [MI], EINECS 207-523-5, NSC 121842, NSC-121842, BERBAMINE [WHO-DD], berbamine hydrochloride, BRN 0078902, BERBAMINE, (+)-, Berbaman-12-ol, 6,6',7-trimethoxy-2,2'-dimethyl-, CHEBI:3063, CHEMBL504323, DTXSID40963943, berbamine, (1beta)-isomer, 2-27-00-00891 (Beilstein Handbook Reference), berbamine, (1'beta)-isomer, NSC121842, NSC-369310, 16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS,16aR)-, 16h-1,24:6,9-dietheno-11,15-metheno-2H-pyrido(2',3':17,18)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinolin-12-ol, 3,4,4a,5,16a,17,18,19-octahydro-21,22,26-trimethoxy-4,17-dimethyl-, (4aS-(4aR*,16aS*))-, (1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol, berbamine, (+), DTXCID301391667, 6078-17-7, (1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.18,12.114,18.027,31.022,33)hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol, SCHEMBL19039, DFOCUWZXJBAUSQ-URLMMPGGSA-N, GLXC-13289, HY-N0714, TNP00325, BDBM50241654, s9141, AKOS015896768, CCG-270219, FB65811, NCGC00017375-01, NCGC00017375-02, NCGC00017375-03, NCGC00142548-01, MS-30684, NCI60_003398, CS-0009732, NS00043460, C09357, Berbaman-12-ol,6',7-trimethoxy-2,2'-dimethyl-, SR-05000002322, Q4891024, SR-05000002322-2, Berbaman-12-ol, 6,6',7-Trimethoxy-2,2'-dimethyl-(9CI), WLN: T-T66 CNT&J C1 HO1 IO- JT66 CNT&J C1 HO1 IO1 B1R DQ COR D1- B-18-J, 207-523-5
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 72.9
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43
Np Classifier Class Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
Deep Smiles COccOC))cccc6Occcccc6OC))))CCN[C@H]6CccccOcccC[C@H]%22NCC%26))C))))ccc6O))))))))cc6))))))))C
Heavy Atom Count 45.0
Scaffold Graph Node Level C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31
Isotope Atom Count 0.0
Molecular Complexity 963.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P54750, P10980, Q99714, P15917, P08684, O15296, Q9NUW8, O14746, n.a., P06276, P22303, P48147
Iupac Name (1S,14R)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Target Id NPT3047, NPT149, NPT109
Xlogp 6.1
Gsk 4 400 Rule False
Molecular Formula C37H40N2O6
Scaffold Graph Node Bond Level c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3
Prediction Swissadme 0.0
Inchi Key DFOCUWZXJBAUSQ-URLMMPGGSA-N
Silicos It Class Insoluble
Fcsp3 0.3513513513513513
Logs -5.818
Rotatable Bond Count 3.0
Logd 4.018
Synonyms berbamine, berbenine
Esol Class Poorly soluble
Functional Groups CN(C)C, cO, cOC, cOc
Compound Name Berbamine
Prediction Hob Swissadme 0.0
Exact Mass 608.289
Formal Charge 0.0
Monoisotopic Mass 608.289
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 608.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -7.805023666666668
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
Smiles CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC
Nring 8.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Acnistus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Artocarpus Incisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Berberis Aristata (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130
  • 5. Outgoing r'ship FOUND_IN to/from Berberis Asiatica (Plant) Rel Props:Reference:ISBN:9770972795006
  • 6. Outgoing r'ship FOUND_IN to/from Berberis Coriaria (Plant) Rel Props:Reference:ISBN:9770972795006
  • 7. Outgoing r'ship FOUND_IN to/from Berberis Floribunda (Plant) Rel Props:Reference:ISBN:9770972795006
  • 8. Outgoing r'ship FOUND_IN to/from Berberis Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Berberis Lambertii (Plant) Rel Props:Reference:ISBN:9770972795006
  • 10. Outgoing r'ship FOUND_IN to/from Berberis Lycium (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053; ISBN:9788185042084
  • 11. Outgoing r'ship FOUND_IN to/from Berberis Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Berberis Orthobotrys (Plant) Rel Props:Reference:ISBN:9788185042114
  • 13. Outgoing r'ship FOUND_IN to/from Berberis Pachyacantha (Plant) Rel Props:Reference:ISBN:9788185042053
  • 14. Outgoing r'ship FOUND_IN to/from Berberis Petiolaris (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084
  • 15. Outgoing r'ship FOUND_IN to/from Berberis Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Berberis Tinctoria (Plant) Rel Props:Reference:ISBN:9770972795006
  • 17. Outgoing r'ship FOUND_IN to/from Berberis Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Chrysanthemum Myconis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Cyclea Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Cyclea Peltata (Plant) Rel Props:Reference:ISBN:9788185042114
  • 21. Outgoing r'ship FOUND_IN to/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Dunaliella Salina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Euphorbia Broteri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Garcinia Paucinervis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Hylomecon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Notholaena Schaffneri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Pilosocereus Chrysacanthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 34. Outgoing r'ship FOUND_IN to/from Piper Retrofractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 35. Outgoing r'ship FOUND_IN to/from Plectranthus Ernstii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 36. Outgoing r'ship FOUND_IN to/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 37. Outgoing r'ship FOUND_IN to/from Radula Voluta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 38. Outgoing r'ship FOUND_IN to/from Sideritis Ferrensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 40. Outgoing r'ship FOUND_IN to/from Stephania Cepharantha (Plant) Rel Props:Source_db:npass_chem_all
  • 41. Outgoing r'ship FOUND_IN to/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 42. Outgoing r'ship FOUND_IN to/from Tephrosia Falciformis (Plant) Rel Props:Source_db:npass_chem_all
  • 43. Outgoing r'ship FOUND_IN to/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 44. Outgoing r'ship FOUND_IN to/from Zamia Spiralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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