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Boldine

PubChem CID: 10154

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Compound Synonyms Boldine, 476-70-0, Uniboldina, Boldin, (S)-Boldine, Boldine chloroform, 1,10-Dimethoxy-2,9-dihydroxyaporphine, (+)-Boldine, NSC 65689, EINECS 207-509-9, 2,9-Dihydroxy-1,10-dimethoxyaporphine, BRN 0094036, UNII-8I91GE2769, (S)-(+)-Boldine, 1,10-Dimethoxy-6a-alpha-aporphine-2,9-diol, 8I91GE2769, (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol, CHEBI:3148, CHEMBL388342, 6aalpha-Aporphine-2,9-diol, 1,10-dimethoxy-, 5-21-06-00118 (Beilstein Handbook Reference), 4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (S)-, 6a-alpha-APORPHINE-2,9-DIOL, 1,10-DIMETHOXY-, 2,6-dihydroxy-3,5-dimethoxyaporphine, (S)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol, 4H-Dibenzo(de,g)quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-, 4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (6aS)-, BOLDINE (EP MONOGRAPH), BOLDINE [EP MONOGRAPH], MFCD00135040, NSC-65689, (6AS)-5,6,6A,7-TETRAHYDRO-1,10-DIMETHOXY-6-METHYL-4H-DIBENZO(DE,G)QUINOLINE-2,9-DIOL, (+)-(S)-Boldine, Aprophine alkaloid, 4H-Dibenzo[de,g]quinoline-2,9-diol, 5,6,6a,7-tetrahydro-1,10-dimethoxy-6-methyl-, (S)-, Prestwick_46, Boldine (Standard), BOLDINE [MI], Prestwick3_000600, 1,10-dimethoxy-6aalpha-aporphine-2,9-diol, BOLDINE [WHO-DD], Boldine, analytical standard, BSPBio_000480, cid_10154, MLS002153899, SCHEMBL177550, BPBio1_000528, cid_248507, HY-N6973R, DTXSID40883394, HMS2096H22, HMS2235B04, HY-N6973, TNP00245, BDBM50202318, s9050, ZB1855, Boldine, analytical reference material, AKOS015912953, CCG-208461, FB70015, 5,6,6a,7-Tetrahydro-1,10-dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-2,9-diol, NCGC00016454-01, NCGC00016454-02, NCGC00017314-01, NCGC00179547-01, AC-34043, AS-17759, CAS-476-70-0, SMR001233248, 1ST159059, CS-0013445, NS00004847, C09365, 1,10-Dimethoxy-6a-.alpha.-aporphine-2,9-diol, 6a.alpha.-Aporphine-2,9-diol, 1,10-dimethoxy-, Q2070105, 1,10-DIMETHOXY-6A.ALPHA.-APORPHINE-2,9-DIOL, BRD-K03440695-001-02-6, 1,10-Dimethoxy-2,9-dihydroxyaporphine, ex Peumus boldus, Boldine, European Pharmacopoeia (EP) Reference Standard, 1,10-Dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol, (S)-, (9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0(2),?.0(1)(3),(1)?]heptadeca-1(16),2,4,6,13(17),14-hexaene-5,15-diol, 207-509-9
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 62.2
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCC3CCCC2C31
Np Classifier Class Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles COccc-ccOC))cO)ccc6[C@H]Cc%10cc%14O)))))NC)CC6
Heavy Atom Count 24.0
Classyfire Class Aporphines
Scaffold Graph Node Level C1CCC2C(C1)CC1NCCC3CCCC2C31
Isotope Atom Count 0.0
Molecular Complexity 461.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P36544, P43681, P18901, P61169, P43140, P15823, Q72547, P02545, Q99714, B2RXH2, Q16665, P00352, P15917, P15428, P10635, P08684, P11712, Q96QE3, Q96KQ7, P05177, Q63470, O89049, O75496, P54149, Q99700, O42275, P81908, Q9NPD5, Q9Y6L6, Q9BQB4, Q8NEV1
Iupac Name (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT410, NPT483, NPT149, NPT48, NPT211, NPT94, NPT151, NPT110, NPT109, NPT212, NPT208
Xlogp 2.7
Gsk 4 400 Rule True
Molecular Formula C19H21NO4
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1NCCc3cccc-2c31
Prediction Swissadme 1.0
Inchi Key LZJRNLRASBVRRX-ZDUSSCGKSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3684210526315789
Logs -1.999
Rotatable Bond Count 2.0
Logd 2.76
Synonyms (+)-boldine, boldine
Esol Class Soluble
Functional Groups CN(C)C, cO, cOC
Compound Name Boldine
Prediction Hob Swissadme 1.0
Exact Mass 327.147
Formal Charge 0.0
Monoisotopic Mass 327.147
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 327.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.8276056000000005
Inchi InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
Smiles CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Angelica Pachycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Bursera Simaruba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Callistemon Speciosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cephalaria Leucantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cissus Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9770972795006
  • 7. Outgoing r'ship FOUND_IN to/from Coleus Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Crinum Stuhlmannii (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Dehaasia Kurzii (Plant) Rel Props:Reference:ISBN:9788185042053
  • 11. Outgoing r'ship FOUND_IN to/from Delphinium Denudatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Diplacus Aurantiacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Ericameria Laricifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Eupatorium Rebaudianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Ficus Septica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 17. Outgoing r'ship FOUND_IN to/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Litsea Deccanensis (Plant) Rel Props:Reference:ISBN:9770972795006
  • 20. Outgoing r'ship FOUND_IN to/from Litsea Glutinosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363130
  • 21. Outgoing r'ship FOUND_IN to/from Litsea Wightiana (Plant) Rel Props:Reference:ISBN:9770972795006
  • 22. Outgoing r'ship FOUND_IN to/from Loranthus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Mentha Incana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Nectandra Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Ormosia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Paeonia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Podocarpus Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Polanisia Trachysperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 29. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 30. Outgoing r'ship FOUND_IN to/from Sassafras Albidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 31. Outgoing r'ship FOUND_IN to/from Solanum Boerhaavii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 32. Outgoing r'ship FOUND_IN to/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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