Hygrine
PubChem CID: 440933
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| Compound Synonyms | Hygrine, 496-49-1, (+)-Hygrine, (R)-(+)-Hygrine, (R)-hygrine, 1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one, (+)-N-Methyl-2-acetonylpyrrolidine, UNII-49H1LNM62X, 49H1LNM62X, HYGRINE [MI], EINECS 207-822-0, 1-[(2R)-1-Methyl-2-pyrrolidinyl]-2-propanone, HYGRINE, (+)-, 1-(1-Methyl-2-pyrrolidinyl)-2-propanone, 1-[(2R)-1-methylpyrrolidin-2-yl]acetone, CHEBI:46750, DTXSID40894081, (R)-1-(1-methyl-2-pyrrolidinyl)-2-propanone, N-Methyl-2-acetonylpyrrolidine, (R)-, 1-((2R)-1-METHYL-2-PYRROLIDINYL)-2-PROPANONE, 1-((2R)-1-Methylpyrrolidin-2-yl)acetone, D-(+)-Hygrine, 1-((2R)-1-methylpyrrolidin-2-yl)propan-2-one, 2-Propanone, 1-(1-methyl-2-pyrrolidinyl)-, (R)-, Hygrin, SCHEMBL335689, DTXCID701324123, AKOS016023684, NS00043001, (R)-1-(1-Methylpyrrolidin-2-yl)propan-2-one, C06179, Q2376404, 2-PROPANONE, 1-((2R)-1-METHYL-2-PYRROLIDINYL)-, 207-822-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | CC=O)C[C@H]CCCN5C |
| Heavy Atom Count | 10.0 |
| Description | Hygrine, also known as (+)-hygrine or (+)-N-methyl-2-acetonylpyrrolidine, belongs to alkaloids and derivatives class of compounds. Those are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic propertiesand is also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Hygrine is soluble (in water) and an extremely weak acidic compound (based on its pKa). Hygrine can be found in pomegranate, which makes hygrine a potential biomarker for the consumption of this food product. Hygrine is a pyrrolidine alkaloid, found mainly in coca leaves (0.2%). It was first isolated by Carl Liebermann in 1889 (along with a related compound cuscohygrine) as an alkaloid accompanying cocaine in coca. Hygrine is extracted as a thick yellow oil, having a pungent taste and odor . |
| Scaffold Graph Node Level | C1CCNC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 133.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO |
| Scaffold Graph Node Bond Level | C1CCNC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADKXZIOQKHHDNQ-MRVPVSSYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | 0.004 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.199 |
| Synonyms | (+)-hygrine, (R)-1-(1-methyl-2-pyrrolidinyl)-2-propanone, (r)-hygrine, 1-(1-Methyl-2-pyrrolidinyl)acetone, 1-[(2R)-1-methylpyrrolidin-2-yl]acetone, 1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one, 2-Propanone, 1-(1-methyl-2-pyrrolidinyl)-, (R)-, Hygrine, N-Methyl-2-acetonylpyrrolidine, hygrine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CN(C)C |
| Compound Name | Hygrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 141.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 141.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 141.21 |
| 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 | -0.8858764 |
| Inchi | InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1 |
| Smiles | CC(=O)C[C@H]1CCCN1C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Datura Innoxia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17268993 - 3. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysanthum (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Dendrobium Polyanthum (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Reference:ISBN:9788172362300 - 9. Outgoing r'ship
FOUND_INto/from Hyoscyamus Muticus (Plant) Rel Props:Reference:ISBN:9788172362300 - 10. Outgoing r'ship
FOUND_INto/from Hyoscyamus Pusillus (Plant) Rel Props:Reference:ISBN:9788172362300 - 11. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Reference:ISBN:9788172362461 - 12. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:ISBN:9788172361150