4,5-Dihydroxy-1-methylpiperidine-2-carboxylic acid
PubChem CID: 161850
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| Compound Synonyms | Glabrin, 35024-30-7, 4,5-dihydroxy-1-methylpiperidine-2-carboxylic acid, 2-Piperidinecarboxylic acid, 4,5-dihydroxy-1-methyl-, DTXSID60956458, Glabrin A, SCHEMBL4958739, DTXCID601384419, 4,5-dihydroxy-1-methyl-2-piperidinecarboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CNCCO)CCC6C=O)O))))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Constituent of the seeds of Annona glabra (pond apple). Glabrin A is found in alcoholic beverages and fruits. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 184.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-1-methylpiperidine-2-carboxylic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13NO4 |
| Scaffold Graph Node Bond Level | C1CCNCC1 |
| Inchi Key | VORPREYJNTUAGI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | Cyclo(glycylleucylvalylisoleucyltyrosylprolyl), 4,5-Dihydroxy-1-methylpiperidine-2-carboxylate, Glabrin, galbrin, glabrin |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN(C)C, CO |
| Compound Name | 4,5-Dihydroxy-1-methylpiperidine-2-carboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 175.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 175.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H13NO4/c1-8-3-6(10)5(9)2-4(8)7(11)12/h4-6,9-10H,2-3H2,1H3,(H,11,12) |
| Smiles | CN1CC(C(CC1C(=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Alpha amino acids |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788171360536