Methoxybrassenin A
PubChem CID: 101618767
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| Compound Synonyms | Methoxybrassenin A, 142449-74-9, Carbonimidodithioic acid, [(1-methoxy-1H-indol-3-yl)methyl]-, dimethyl ester, 8Z5NLD3GDT, DTXSID601142378, N-[(1-methoxyindol-3-yl)methyl]-1,1-bis(methylsulfanyl)methanimine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | CSC=NCccncc5cccc6))))))OC)))))))SC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Stress metabolite isolated from cabbage (Brassica oleracea variety capitata) inoculated with Pseudomonas cichorii. Methoxybrassenin A is found in brassicas. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(1-methoxyindol-3-yl)methyl]-1,1-bis(methylsulfanyl)methanimine |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indoles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16N2OS2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | GQIAOJZSWXEICD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | [Bis(methylsulphanyl)methylidene][(1-methoxy-1H-indol-3-yl)methyl]amine, methoxybrassenin a |
| Esol Class | Moderately soluble |
| Functional Groups | CN=C(SC)SC, cn(c)OC |
| Compound Name | Methoxybrassenin A |
| Kingdom | Organic compounds |
| Exact Mass | 280.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.07 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 280.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16N2OS2/c1-16-15-9-10(8-14-13(17-2)18-3)11-6-4-5-7-12(11)15/h4-7,9H,8H2,1-3H3 |
| Smiles | CON1C=C(C2=CC=CC=C21)CN=C(SC)SC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3-alkylindoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788185042145