Ricinine
PubChem CID: 10666
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| Compound Synonyms | RICININE, 524-40-3, Ricinin, Ricidine, Ritsinin, Recinine, 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile, 1,2-Dihydro-4-methoxy-1-methyl-2-oxonicotinonitrile, NSC 409913, NSC 642604, 4-methoxy-1-methyl-2-oxopyridine-3-carbonitrile, 3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-1-methyl-2-oxo-, EINECS 208-359-7, UNII-130UFS7AE0, BRN 0139222, 130UFS7AE0, CHEBI:18043, RICININE [MI], NSC409913, NSC642604, NSC-409913, NSC-642604, Nicotinonitrile, 1,2-dihydro-4-methoxy-1-methyl-2-oxo-, DTXSID50200412, 5-22-07-00318 (Beilstein Handbook Reference), MFCD00171320, 1,2-dihydro-4-methoxy-1-methyl-2-oxo-3-pyridimecarbonitrile, 1,2-Dihydro-4-methoxy-1-methyl-2-oxo-Nicotinonitrile, 4-Methoxy-1-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile, Prestwick_1041, Ricinine-(methyl-d3), 1,2-Dihydro-4-methoxy-1-methyl-2-oxo-3-pyridinecarbonitrile, Prestwick0_000678, Prestwick1_000678, Prestwick2_000678, Prestwick3_000678, TimTec1_001989, Oprea1_847597, BSPBio_000775, MLS001048969, SCHEMBL257955, SPBio_002696, 4-methoxy-1-methyl-2-oxohydropyridine-3-carbonitrile, BPBio1_000853, MEGxp0_000747, CHEMBL1329957, ACon1_001266, DTXCID50122903, WLN: T6NVJ A1 CCN DO1, HMS1539K09, HMS1570G17, HMS2097G17, HMS2268G21, TNP00192, CCG-36061, STL564798, AKOS003673683, Ricinine, >=95% (LC/MS-ELSD), FR27726, FS-7365, 3-cyano-4-methoxy-n-methyl-2-pyridone, NCGC00016487-01, NCGC00016487-02, NCGC00016487-03, NCGC00016487-04, NCGC00016487-05, NCGC00142397-01, NCGC00169517-01, NCGC00169517-02, CAS-524-40-3, SMR000386989, SY256804, DB-052124, HY-121944, CS-0083725, NS00015447, C01526, E88580, 4-methoxy-1-methyl-2-oxo-pyridine-3-carbonitrile, Q907865, BRD-K82561139-001-01-9, BRD-K82561139-001-05-0, Nicotinonitrile,2-dihydro-4-methoxy-1-methyl-2-oxo-, 3-Pyridinecarbonitrile,2-dihydro-4-methoxy-1-methyl-2-oxo-, 1,2-Dihydro-1-methyl-4-methoxy-2-oxo-3-pyridine carbonitrile, 3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-1-methyl-2-oxo-(9CI), 1,2-Dihydro-4-methoxy-1-methyl-2-oxo-3-pyridinecarbonitrile, 1,2-Dihydro-4-methoxy-1-methyl-2-oxonicotinonitrile, Recinine, 208-359-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 53.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CccOC))ccnc6=O))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | OC1CCCCN1 |
| Classyfire Subclass | 3-pyridinecarbonitriles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, P10636, P15917, P11712, P83916, Q9UNA4, O75496, Q9NUW8, n.a. |
| Iupac Name | 4-methoxy-1-methyl-2-oxopyridine-3-carbonitrile |
| Prediction Hob | 1.0 |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT483, NPT51, NPT212 |
| Xlogp | 0.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 3-pyridinecarbonitriles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8N2O2 |
| Scaffold Graph Node Bond Level | O=c1cccc[nH]1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PETSAYFQSGAEQY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -1.428 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | -0.065 |
| Synonyms | 1,2-Dihydro-4-methoxy-1-methyl-2-oxo-3-pyridimecarbonitrile, 1,2-Dihydro-4-methoxy-1-methyl-2-oxo-nicotinonitrile, 1,2-Dihydro-4-methoxy-1-methyl-2-oxonicotinonitrile, 4-Methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile, Ricidine, Ricinin, Ritsinin, 3-Cyano-4-methoxy-N-methyl-2-pyridone, ricinine |
| Esol Class | Very soluble |
| Functional Groups | c=O, cC#N, cOC, cn(c)C |
| Compound Name | Ricinine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.059 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 164.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9178167999999993 |
| Inchi | InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 |
| Smiles | CN1C=CC(=C(C1=O)C#N)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-pyridinecarbonitriles |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Bussea Sakalava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lepisanthes Tetraphylla (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all