Berberastine
PubChem CID: 442180
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| Compound Synonyms | Berberastine, 2435-73-6, C09360, Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-5-hydroxy-9,10-dimethoxy-, 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-11-ol, AC1L9CE2, CHEBI:3065, DTXSID40947203, Q27105935, 5-Hydroxy-9,10-dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6c[n+]CCO)cc-c6c%10))cccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;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-11-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18NO5+ |
| Scaffold Graph Node Bond Level | c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFCGRXCCUHLLIP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -8.253 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.573 |
| Synonyms | berberastine |
| Esol Class | Soluble |
| Functional Groups | CO, c1cOCO1, cOC, c[n+](c)C |
| Compound Name | Berberastine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.118 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 352.118 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.929353815384616 |
| Inchi | InChI=1S/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1 |
| Smiles | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4C(C3)O)OCO5)OC |
| Nring | 8.0 |
| 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 Berberis Laurina (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hydrastis Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all