Abrine
PubChem CID: 160511
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| Compound Synonyms | Abrine, L-Abrine, 526-31-8, N-Methyl-L-tryptophan, N-Methyl-L-tryptophane, Nalpha-Methyl-L-tryptophan, N-Metil-L-triptofano, L-(+)-Abrine, (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid, P57TWL22IX, methyl-l-tryptophan, ABRINE [MI], EINECS 208-388-5, N-Me-Trp-OH, N(alpha)-methyl-L-tryptophan, CHEBI:15334, N-methyltryptophan, (S)-3-(1H-indol-3-yl)-2-methylaminopropionic acid, L-Tryptophan, N-methyl-, MFCD00005645, H-MeTrp-OH, UNII-P57TWL22IX, (2S)-3-(1H-indol-3-yl)-2-(methylazaniumyl)propanoate, N-methyl tryptophan, L-Abrine, 99%, SCHEMBL18778, (2S)-3-indol-3-yl-2-(methylamino)propanoic acid, BIDD:ER0516, BIDD:GT0591, CHEMBL552941, (S)-3-(1H-Indol-3-yl)-2-(methylamino)propanoic acid, HY-N1436, s5828, AKOS015853699, CCG-214812, FM52417, NCGC00142581-01, AC-34880, AS-35305, 1ST159347, A1489, CS-0016868, NS00043410, C02983, Nalpha-Methyl-L-tryptophan, analytical standard, Nalpha-Methyl-L-tryptophan, purum, >=98.0% (TLC), Q23804375, (S)-3-(1H-Indol-3-yl)-2-methylaminopropionic acid, N-Methyl-L-tryptophan, 208-388-5, E9M |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Aminoacids, Dipeptides |
| Deep Smiles | CN[C@H]C=O)O))Ccc[nH]cc5cccc6 |
| Heavy Atom Count | 16.0 |
| 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 | 257.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | CZCIKBSVHDNIDH-NSHDSACASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (+)-abrine, abrine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CNC, c[nH]c |
| Compound Name | Abrine |
| Exact Mass | 218.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.106 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 |
| Smiles | CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Desmodium Elegans (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053