Menisperine
PubChem CID: 30358
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| Compound Synonyms | Menisperine, Menispermine, 1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol, Isocorydine methochloride, CHEMBL175775, ABA34282 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Isoquinoline alkaloids, Aporphine alkaloids |
| Deep Smiles | COccccc-ccOC))cOC))ccc6CC%10)[N+]C)C)CC6))))))))))c6O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XQINTCORIZHGFD-UHFFFAOYSA-O |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | 0.409 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.738 |
| Synonyms | menispermine |
| Esol Class | Moderately soluble |
| Functional Groups | C[N+](C)(C)C, cO, cOC |
| Compound Name | Menisperine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.186 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 356.186 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.4 |
| 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 | -4.121278861538462 |
| Inchi | InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1 |
| Smiles | C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C |
| 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 Anamirta Cocculus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all