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Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-

PubChem CID: 72704

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Compound Synonyms Berberrubine, 17388-19-1, Berberrubin, Beroline, 9-Berberoline, DTXSID90169675, Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, 17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol, ZZT5GBZ8KE, MLS002472969, SCHEMBL910779, CHEMBL203135, DTXCID0092166, AKOS037514567, 6847-93-4 (INNER SALT), NCI60_042148, SMR001397076, 10-Methoxy-5,6-dihydrobenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium-9-ol, 5,6-Dihydro-9-hydroxy-10-methoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, Benzo[g]benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-, Berbinium, 7,8,13,13a-tetradehydro-9-hydroxy-10-methoxy-2,3-(methylenedioxy)-
Topological Polar Surface Area 51.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 474.0
Database Name cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q09428, O94925, Q99700, Q14191, Q9NUW8, Q8WZA2, Q03431, P53350, O95398
Iupac Name 17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-ol
Prediction Hob 0.0
Class Protoberberine alkaloids and derivatives
Xlogp 3.3
Superclass Alkaloids and derivatives
Molecular Formula C19H16NO4+
Prediction Swissadme 0.0
Inchi Key GLYPKDKODVRYGP-UHFFFAOYSA-O
Fcsp3 0.2105263157894736
Logs -2.884
Rotatable Bond Count 1.0
Logd 2.712
Synonyms 6847-93-4, 9-Berberoline, 9-Berberoline chloride, Berberrubine chloride, 5,6-Dihydro-9-hydroxy-10-methoxybenzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium chloride, Berberrubine
Compound Name Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9-hydroxy-10-methoxy-
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 322.108
Formal Charge 1.0
Monoisotopic Mass 322.108
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 322.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Esol -3.551041333333334
Inchi InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1
Smiles COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)O
Nring 2.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Protoberberine alkaloids and derivatives

  • 1. Outgoing r'ship FOUND_IN to/from Berberis Actinacantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Berberis Darwinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Berberis Valdiviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Berberis Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Fibraurea Chloroleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Thalictrum Polygamum (Plant) Rel Props:Source_db:npass_chem_all
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