Precatorine
PubChem CID: 54704420
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| Compound Synonyms | Precatorine, 36675-57-7, alpha-N,N-Dimethyl-L-tryptophan, DTXSID90190126, 3-((4-Carboxy-2,6-dihydroxyphenoxy)carbonyl)-1-methyl pyridinium, hydroxide, inner salt, DTXCID00112617, 5-carboxy-3-hydroxy-2-(1-methylpyridin-1-ium-3-carbonyl)oxyphenolate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | C[n+]ccccc6)C=O)Occ[O-])cccc6O)))C=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CCCCC1)C1CCCNC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-carboxy-3-hydroxy-2-(1-methylpyridin-1-ium-3-carbonyl)oxyphenolate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H11NO6 |
| Scaffold Graph Node Bond Level | O=C(Oc1ccccc1)c1ccc[nH+]c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIDWQBQBVJXTPW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -2.55 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.648 |
| Synonyms | precatorine |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cO, cOC(c)=O, c[O-], c[n+](c)C |
| Compound Name | Precatorine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 289.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.059 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 289.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2348637428571427 |
| Inchi | InChI=1S/C14H11NO6/c1-15-4-2-3-8(7-15)14(20)21-12-10(16)5-9(13(18)19)6-11(12)17/h2-7H,1H3,(H2-,16,17,18,19) |
| Smiles | C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2[O-])C(=O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all