Oxyberberrubine
PubChem CID: 5384082
Connections displayed (default: 10).
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| Compound Synonyms | Oxyberberrubine, DTXSID50419486, 29580-82-3, 16-hydroxy-17-methoxy-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, 16-hydroxy-17-methoxy-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, NSC305479, DTXCID20370333, NSC-305479 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-hydroxy-17-methoxy-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 |
| Xlogp | 3.2 |
| Molecular Formula | C19H15NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWKBTNZNPCPAPB-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.446 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.174 |
| Compound Name | Oxyberberrubine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 337.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 337.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.092152200000001 |
| Inchi | InChI=1S/C19H15NO5/c1-23-14-3-2-11-6-13-12-8-16-15(24-9-25-16)7-10(12)4-5-20(13)19(22)17(11)18(14)21/h2-3,6-8,21H,4-5,9H2,1H3 |
| Smiles | COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)O |
| Nring | 5.0 |
| 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