Homostachydrine
PubChem CID: 441447
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| Compound Synonyms | Homostachydrine, Homostachydrine, (-)-, (S)-Homostachydrine, 472-22-0, Pipecolic acid betaine, UNII-0465W9H168, 0465W9H168, Piperidinium, 2-carboxy-1,1-dimethyl-, inner salt, (2S)-, DTXSID20197062, (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylate, CHEBI:5757, S-Homostachydrine, 1,1-dimethylpiperidinium-2-carboxylate, DTXCID30119553, CHEBI:157781, NS00126743, (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | [O-]C=O)[C@@H]CCCC[N+]6C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Isolated from seeds of Medicago sativa (alfalfa)and is also from Achillea millefolium (yarrow). (S)-Homostachydrine is found in alfalfa, herbs and spices, and pulses. |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 160.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-1,1-dimethylpiperidin-1-ium-2-carboxylate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.4 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO2 |
| Scaffold Graph Node Bond Level | C1CC[NH2+]CC1 |
| Inchi Key | XULZWQRXYTVUTE-ZETCQYMHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | Homostachydrine, Pipecolic acid betaine, S-Homostachydrine, (2S)-1,1-Dimethylpiperidin-1-ium-2-carboxylic acid, (s)-homostachydrine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)[O-], C[N+](C)(C)C |
| Compound Name | Homostachydrine |
| Kingdom | Organic compounds |
| Exact Mass | 157.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 157.11 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 157.21 |
| 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 |
| Inchi | InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3/t7-/m0/s1 |
| Smiles | C[N+]1(CCCC[C@H]1C(=O)[O-])C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | L-alpha-amino acids |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all