Oxyberberine
PubChem CID: 11066
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| Compound Synonyms | Oxyberberine, Berlambine, 549-21-3, 8-Oxyberberine, Oxyberberin, Ketoberberine, JKL 1073A, JKL-1073A, 8-BERBINONE, 13,13a-DIDEHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-, NSC93138, 9,10-Dimethoxy-2,3-(methylenedioxy)-13,13a-didehydro-8-berbinone, 4A04YKB3FT, Berlambine, 8-Oxoberberine, Ketoberberine, NSC-93138, 8-Oxoberberine, NSC 93138, UNII-4A04YKB3FT, BRN 0339209, JKL1073A, 8H-BENZO(G)-1,3-BENZODIOXOLO(5,6-A)QUINOLIZIN-8-ONE, 5,6-DIHYDRO-9,10-DIMETHOXY-, 8H-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizin-8-one, 5,6-dihydro-9,10-dimethoxy-, Prestwick_92, BERBERIN-8-ONE, Oxyberberine (Berlambine), 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one, 4-27-00-06654 (Beilstein Handbook Reference), CHEMBL11531, SCHEMBL229912, DTXSID70203389, ZHYQCBCBTQWPLC-UHFFFAOYSA-N, BCP23559, HY-N5027, BDBM50508730, AKOS037514568, FO65468, AC-35010, MS-25426, CS-0032110, NS00094778, E80779, AK-693/43417392, Q27259321, Berbin-8-one, 13,13a-didehydro-9,10-dimethoxy-2,3-(methylenedioxy)-, 9,10-Dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-8-one, 9,10-Dimethoxy-5,6-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-8-one, 9,10-Dimethoxy-5,6-dihydro-8H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-8-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CC4CCCC4CC3CCC12 |
| Np Classifier Class | Protoberberine alkaloids |
| Deep Smiles | COccOC))cccc6c=O)nc-cccOCOc5cc9CC%13)))))))))))c6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2CC2C3CC4OCOC4CC3CCN12 |
| Classyfire Subclass | Isoquinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P48147, P06276, P22303, P05067 |
| Iupac Name | 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT439 |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H17NO5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2cc2n1CCc1cc3c(cc1-2)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHYQCBCBTQWPLC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -5.524 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.432 |
| Synonyms | berlambine, oxyberberine, oxyberberine (isoquinoline alkaloid) |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, cn(c)C |
| Compound Name | Oxyberberine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 351.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 351.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.956304215384617 |
| Inchi | InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3 |
| Smiles | COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20645832 - 2. Outgoing r'ship
FOUND_INto/from Berberis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Berberis Aristata (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363130 - 4. Outgoing r'ship
FOUND_INto/from Berberis Asiatica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Berberis Lambertii (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Berberis Lycium (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Berberis Pachyacantha (Plant) Rel Props:Reference:ISBN:9788185042053 - 8. Outgoing r'ship
FOUND_INto/from Berberis Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Coscinium Fenestratum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362133 - 14. Outgoing r'ship
FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Thalictrum Alpinum (Plant) Rel Props:Reference:ISBN:9788185042114 - 16. Outgoing r'ship
FOUND_INto/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Thalictrum Javanicum (Plant) Rel Props:Reference:ISBN:9788185042138