Methylisopelletierine
PubChem CID: 86786
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| Compound Synonyms | Methylisopelletierine, 18747-42-7, 1-(1-methylpiperidin-2-yl)propan-2-one, N-Methylisopelletierine, 1-(1-Methyl-2-piperidinyl)acetone, Methylisopunicine, (+/-)-N-Methylpelletierine, (+/-)-1-Methylpelletierine, N-Methylpelletierine, (+/-)-, 7A42OMR1WL, 2-Propanone, 1-(1-methyl-2-piperidinyl)-, Methylisopelletierine (>90%), (1-Methyl-2-piperidyl)acetone, (+/-)-N-Methylpelletierine, N-Methylisopelletierine, UNII-7A42OMR1WL, Methylpelletierine, Methyl-isopelletierin, 2-Propanone,1-(1-methyl-2-piperidinyl)-, C06184, a-N-Methylpelletierin-b-one, CHEBI:7321, NIOSH/AL6480000, SCHEMBL14430402, DTXSID30940208, TYHJMEIBGDDCPA-UHFFFAOYSA-N, 1-(1-methylpiperidin-2-yl)acetone, HY-N3262, TAA74742, Acetone, (1-methyl-2-piperidyl)-, AKOS000278131, AKOS017341561, 1-(1-Methyl-2-piperidinyl)acetone #, 2-Propanone, (1-methyl-2-piperidinyl)-, DA-56215, AL64800000, CS-0023739, NS00094153, EN300-365095, ()-N-Methylpelletierine, N-Methylisopelletierine, AO-801/41077194, Q27107473, 2-Propanone, 1-(1-methyl-2-piperidinyl)-, (.+/-.)- |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | CC=O)CCCCCCN6C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Piperidines |
| Description | Alkaloid from pomegranate. Methylisopelletierine is found in fruits and pomegranate. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 144.0 |
| 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-(1-methylpiperidin-2-yl)propan-2-one |
| Prediction Hob | 1.0 |
| Class | Piperidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H17NO |
| Scaffold Graph Node Bond Level | C1CCNCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYHJMEIBGDDCPA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -0.5 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.089 |
| Synonyms | a-N-Methylpelletierin-b-one, Methylisopelletierine, Methylpelletierine, methyl isopelletierine, methylisopelletierine, methylpelletierine, n-methylpelletierine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CN(C)C |
| Compound Name | Methylisopelletierine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 155.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 155.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 155.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.1933941999999997 |
| Inchi | InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3 |
| Smiles | CC(=O)CC1CCCCN1C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Piperidines |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all