13-Hydroxyberberine
PubChem CID: 24827073
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| Compound Synonyms | 13-HYDROXYBERBERINE, 16,17-dimethoxy-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-21-ol, chloride, 16,17-dimethoxy-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-21-ol, chloride, CHEMBL2270082 |
|---|---|
| Topological Polar Surface Area | 61.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,17-dimethoxy-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-21-ol, chloride |
| Prediction Hob | 0.0 |
| Molecular Formula | C20H18ClNO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAFQLLBOPKXYLB-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.186 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.367 |
| Compound Name | 13-Hydroxyberberine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 387.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.087 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 387.8 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.955896318518519 |
| Inchi | InChI=1S/C20H17NO5.ClH/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22, /h3-4,7-9H,5-6,10H2,1-2H3, 1H |
| Smiles | COC1=C(C2=C[N+]3=C(C4=CC5=C(C=C4CC3)OCO5)C(=C2C=C1)O)OC.[Cl-] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients