Protoberberine
PubChem CID: 114943
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| Compound Synonyms | Protoberberine, 5,6-Dihydrodibenzo(a,g)quinolizinium, 19716-69-9, 2,3,11-Trimethoxy-5,6,13,13a-tetrahydro-8H-dibenzo(a,g)quinolizine, 5,6-Dihydroisoquinolino[3,2-a]isoquinolin-7-ium, Dibenzo(a,g)quinolizinium, 5,6-dihydro-, 5,6-dihydrodibenzo[a,g]quinolizinium, 5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium, SCHEMBL918329, DTXSID10941470, UICBHOXXGLYZJH-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 3.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids |
| Deep Smiles | cccc-cccccccc6c[n+]%10CCc%14c%18 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14N+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UICBHOXXGLYZJH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -5.769 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.856 |
| Synonyms | protoberberine |
| Esol Class | Moderately soluble |
| Functional Groups | c[n+](c)C |
| Compound Name | Protoberberine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.113 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 232.113 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 232.3 |
| 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 | -4.369874977777777 |
| Inchi | InChI=1S/C17H14N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,11-12H,9-10H2/q+1 |
| Smiles | C1C[N+]2=CC3=CC=CC=C3C=C2C4=CC=CC=C41 |
| Nring | 4.0 |
| 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/20013474 - 2. Outgoing r'ship
FOUND_INto/from Berberis Pachyacantha (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Jateorhiza Palmata (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all