Pseudoberberine
PubChem CID: 14707273
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| Compound Synonyms | pseudoberberine, Pseudoberberine Chloride, 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene, chloride, 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo(11.8.0.02,10.04,8.015,20)henicosa-1(21),2,4(8),9,13,15,17,19-octaene, chloride, CHEMBL453368, F95865, 10,11-DIMETHOXY-5,6-DIHYDRO-[1,3]DIOXOLO[4,5-G]ISOQUINOLINO[3,2-A]ISOQUINOLIN-7-IUM CHLORIDE, 55323-32-5 |
|---|---|
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17,18-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,13,15,17,19-octaene, chloride |
| Prediction Hob | 1.0 |
| Molecular Formula | C20H18ClNO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBHLRVYYZRFUGL-UHFFFAOYSA-M |
| Fcsp3 | 0.25 |
| Logs | -6.378 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.429 |
| Compound Name | Pseudoberberine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 371.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.092 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 371.8 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.253268615384617 |
| Inchi | InChI=1S/C20H18NO4.ClH/c1-22-17-7-13-5-16-15-9-20-19(24-11-25-20)6-12(15)3-4-21(16)10-14(13)8-18(17)23-2, /h5-10H,3-4,11H2,1-2H3, 1H/q+1, /p-1 |
| Smiles | COC1=C(C=C2C=[N+]3CCC4=CC5=C(C=C4C3=CC2=C1)OCO5)OC.[Cl-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients