Oxypinnatanine
PubChem CID: 14779021
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| Compound Synonyms | Oxypinnatanine, SCHEMBL15494345, CHEBI:174406, N-[2,5-Dihydro-3-(hydroxymethyl)-2-furanyl]-4-hydroxyglutamine, 9CI, 2-amino-4-hydroxy-4-{[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]carbamoyl}butanoic acid, 2-amino-4-hydroxy-5-[[3-(hydroxymethyl)-2,5-dihydrouran-2-yl]amino]-5-oxopentanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OCC=CCOC5NC=O)CCCC=O)O))N)))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-4-hydroxy-5-[[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]amino]-5-oxopentanoic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -4.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16N2O6 |
| Scaffold Graph Node Bond Level | C1=CCOC1 |
| Inchi Key | FKPGGSOHTXQOGP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | N-[2,5-Dihydro-3-(hydroxymethyl)-2-furanyl]-4-hydroxyglutamine, 9ci, 2-Amino-4-hydroxy-4-{[3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-C-hydroxycarbonimidoyl}butanoate, oxypinnatanine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)NC1OCC=C1C, CC(=O)O, CN, CO |
| Compound Name | Oxypinnatanine |
| Kingdom | Organic compounds |
| Exact Mass | 260.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.101 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 260.24 |
| Gi Absorption | False |
| 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/C10H16N2O6/c11-6(10(16)17)3-7(14)8(15)12-9-5(4-13)1-2-18-9/h1,6-7,9,13-14H,2-4,11H2,(H,12,15)(H,16,17) |
| Smiles | C1C=C(C(O1)NC(=O)C(CC(C(=O)O)N)O)CO |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Glutamine and derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729