Hypaphorine
PubChem CID: 442106
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| Compound Synonyms | Hypaphorine, Lenticin, 487-58-1, L-Hypaphorine, Tryptophan betaine, (+)-Hypaphorine, Glyyunnanenine, Lenticine, L-tryptophan betaine, UNII-GJ3358U63L, CHEBI:5832, HYPAPHORINE [MI], (2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate, HYPAPHORINE, (+)-, N,N,N-trimethyltryptophan betaine, GJ3358U63L, TRYPTOPHAN, TRIMETHYLBETAINE, (S)-3-(1H-Indol-3-yl)-2-(trimethylammonio)propanoate, Hypaforin, 1H-Indole-3-ethanaminium, alpha-carboxy-N,N,N-trimethyl-, inner salt, (S)-, (.ALPHA.S)-.ALPHA.-CARBOXY-N,N,N-TRIMETHYL-1H-INDOLE-3-ETHANAMINIUM INNER SALT, 1H-INDOLE-3-ETHANAMINIUM, .ALPHA.-CARBOXY-N,N,N-TRIMETHYL-, INNER SALT, (.ALPHA.S)-, DTXSID70964100, (2R)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate, SCHEMBL1460893, CHEMBL2235164, MSK156701, AKOS030531239, FH74222, DA-64337, Hypaphorine (Trimethyltryptophan, Lenticine), C09213, AN-668/21185028, Q27106905, (2S)-3-(1H-indol-3-yl)-2-(trimethylammonio)propionate, Hypaphorine487-58-1, Glyyunnanenine, Tryptophan betaine, (ALPHAS)-ALPHA-CARBOXY-N,N,N-TRIMETHYL-1H-INDOLE-3-ETHANAMINIUM INNER SALT, 1H-INDOLE-3-ETHANAMINIUM, ALPHA-CARBOXY-N,N,N-TRIMETHYL-, INNER SALT, (ALPHAS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | [O-]C=O)[C@@H][N+]C)C)C))Ccc[nH]cc5cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AOHCBEAZXHZMOR-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | 0.322 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.998 |
| Synonyms | (+)-Hypaphorine, Glyyunnanenine, L-Hypaphorine, L-Tryptophan betaine, N,N,N-Trimethyltryptophan betaine, Tryptophan betaine, Lenticin nitrate, Hypaforin, Lenticin, hypaphorine, lenticin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)[O-], C[N+](C)(C)C, c[nH]c |
| Compound Name | Hypaphorine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.137 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.4261220000000003 |
| Inchi | InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 |
| Smiles | C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)[O-] |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | L-alpha-amino acids |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
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