Stachydrine
PubChem CID: 115244
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| Compound Synonyms | stachydrine, 471-87-4, proline betaine, L-proline betaine, (S)-1,1-Dimethylpyrrolidin-1-ium-2-carboxylate, methyl hygrate betaine, N,N-dimethyl-L-proline, (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate, L-stachydrine, (S)-2-Carboxylato-1,1-dimethylpyrrolidinium, Prestwick-08G03, (-)-Stachydrine, CADABINE, UNII-S1L688345C, CHEBI:35280, N,N-dimethyl L-proline, STACHYDRINE [MI], (2S)-1,1-dimethylpyrrolidinium-2-carboxylate, EINECS 207-445-1, HYGRIC ACID METHYLBETAINE, (2S)-2-Carboxy-1,1-dimethylpyrrolidinium inner salt, S1L688345C, (S)-2-carboxy-1,1-dimethylpyrrolidinium, Pyrrolidinium, 2-carboxy-1,1-dimethyl-, inner salt, (2S)-, DTXSID50274274, MFCD09837899, 1-Methylproline methylbetaine, SCHEMBL232688, CHEMBL1456892, DTXCID80225754, DTXSID20963744, CMUNUTVVOOHQPW-LURJTMIESA-N, (2R)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid, HY-N0298, AKOS006237373, CCG-266166, CS-6251, DB04284, FS65548, NCGC00016999-01, NCGC00163626-01, NCGC00163626-02, 1ST40157, AS-66917, AB00514653, NS00069032, Q27104306, (S)-2-Carboxy-1,1-dimethylpyrrolidinium hydroxide inner salt, Cadabine |
|---|---|
| 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 | C1CCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | [O-]C=O)[C@@H]CCC[N+]5C)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Alkaloid from Citrus spp Medicago sativa and Stachys subspecies(alfalfa). L-Stachydrine or also called proline betaine is a biomarker for the consumption of citrus fruits. L-Stachydrine is found in many foods, some of which are capers, pulses, lemon, and alfalfa. |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P16473, Q03164, Q92830, O94782, n.a. |
| Iupac Name | (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Target Id | NPT210 |
| Xlogp | 1.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13NO2 |
| Scaffold Graph Node Bond Level | C1CC[NH2+]C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMUNUTVVOOHQPW-LURJTMIESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.921 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.894 |
| Synonyms | (2S)-1,1-Dimethylpyrrolidinium-2-carboxylate, (2S)-2-Carboxy-1,1-dimethylpyrrolidinium, (S)-2-Carboxy-1,1-dimethylpyrrolidinium, (S)-2-Carboxylato-1,1-dimethylpyrrolidinium, L-Proline betaine, L-Stachydrine, N,N-Dimethyl-L-proline, Prestwick-08g03, Proline betaine, Pyrrolidinium, 2-carboxy-1,1-dimethyl-, inner salt, (2S)-, S-Stachydrine, Stachydrine, Stachydrine, L-form, Homostachydrine, Dimethylproline, Stachydrine chloride, Stachydrine chloride, (S)-isomer, Stachydrine, (+-)-isomer, l-stachydrine, stachydrine |
| Substituent Name | L-alpha-amino acid, Pyrrolidine carboxylic acid or derivatives, Pyrrolidine carboxylic acid, N-alkylpyrrolidine, Quaternary ammonium salt, Pyrrolidine, Carboxylic acid salt, Azacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Organic salt, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Organic zwitterion, Aliphatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)[O-], C[N+](C)(C)C |
| Compound Name | Stachydrine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 143.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 143.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 143.18 |
| Gi Absorption | False |
| 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 | -1.4681532 |
| Inchi | InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 |
| Smiles | C[N+]1(CCC[C@H]1C(=O)[O-])C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Proline and derivatives |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Collina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Annona Rensoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Arachniodes Dimorphophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aristolochia Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Vachanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Bergenia Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Betula Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Bischofia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cadaba Fruticosa (Plant) Rel Props:Reference:ISBN:9788185042084 - 11. Outgoing r'ship
FOUND_INto/from Capparis Decidua (Plant) Rel Props:Reference:ISBN:9788185042114 - 12. Outgoing r'ship
FOUND_INto/from Capparis Moonii (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788185042053 - 13. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Caragana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Citrus Grandis (Plant) Rel Props:Source_db:fooddb_chem_all - 16. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 17. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 19. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Cotoneaster Orbicularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Crataegus Sinaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Crateva Nurvala (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362133 - 23. Outgoing r'ship
FOUND_INto/from Crateva Religiosa (Plant) Rel Props:Reference:ISBN:9788172362133 - 24. Outgoing r'ship
FOUND_INto/from Desmodium Triflorum (Plant) Rel Props:Reference:ISBN:9788185042053 - 25. Outgoing r'ship
FOUND_INto/from Discaria Crenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 27. Outgoing r'ship
FOUND_INto/from Euphorbia Ferganensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Jasminum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Lasiocephalus Ovatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Ligularia Platyglossa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Macrotyloma Axillare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Malus Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 37. Outgoing r'ship
FOUND_INto/from Mikania Obtusata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Montrouziera Sphaeroidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Oreosolen Wattii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788172362140 - 41. Outgoing r'ship
FOUND_INto/from Phlegmariurus Phlegmaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Pimpinella Saxifraga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Pithecellobium Clypearia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Polygala Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Rapanea Myricoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Rhodiola Krylovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Sarcomelicope Argyrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Reference:ISBN:9770972795006 - 49. Outgoing r'ship
FOUND_INto/from Solanum Bahamense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:ISBN:9780387706375 - 51. Outgoing r'ship
FOUND_INto/from Tinospora Smilacina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Trigonostemon Reidioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Tropaeolum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Vatica Diospyroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all