Cuskhygrine
PubChem CID: 441070
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| Compound Synonyms | Cuskhygrine, Hellaradine, 1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone, 9CI, SCHEMBL336170, C06521, 1,3-bis-(1-methylpyrrolidin-2yl)-propan-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCC1)CC1CCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | O=CCCCCCN5C)))))))CCCCCN5C |
| Heavy Atom Count | 16.0 |
| Description | Alkaloid from the root of Cyphomandra betacea (tree tomato) Cuscohygrine is a pyrrolidine alkaloid found in coca. It can be extracted from plants of the family Solanaceae as well, including Atropa belladonna (deadly nightshade), Datura inoxia and Datura stramonium (jimson weed). Cuscohygrine usually comes with other, more potent alkaloids like atropine or cocaine., Cuscohygrine is an oil, which can be distilled without decomposition only in vacuum. It is easily soluble in water and forms an optically inactive crystalline hydrate C13H24N2O·3H2O, which melts at 40-41 °C. |
| Scaffold Graph Node Level | OC(CC1CCCN1)CC1CCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-bis(1-methylpyrrolidin-2-yl)propan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H24N2O |
| Scaffold Graph Node Bond Level | O=C(CC1CCCN1)CC1CCCN1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZEBIACKKLGVLFZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9230769230769232 |
| Logs | -0.677 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | -0.617 |
| Synonyms | 1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone, 9CI, Bellaradine, Cuskhygrine, Hellaradine, 1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone, 9ci, meso-Cuscohygrine, hellaradine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CN(C)C |
| Compound Name | Cuskhygrine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.189 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.5969575999999996 |
| Inchi | InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3 |
| Smiles | CN1CCCC1CC(=O)CC2CCCN2C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkaloids and derivatives |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Anisodus Luridus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all