Methoxybrassenin B
PubChem CID: 15145690
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| Compound Synonyms | Methoxybrassenin B, S5KAA2FUQ2, 142449-75-0, UNII-S5KAA2FUQ2, NSC 732256, NSC-732256, DTXSID90569030, CHEBI:174782, NSC732256, Dimethyl (1-methoxy-1H-indole-3-carbonyl)carbonodithioimidate, N-[bis(methylsulanyl)methylidene]-1-methoxyindole-3-carboxamide, N-[bis(methylsulfanyl)methylidene]-1-methoxy-indole-3-carboxamide, N-[bis(methylsulfanyl)methylidene]-1-methoxyindole-3-carboxamide, N-[bis(methylsulfanyl)methylidene]-1-methoxy-1H-indole-3-carboxamide, Carbonimidodithioic acid, N-[(1-methoxy-1H-indol-3-yl)carbonyl]-, dimethyl ester, Methoxybrassenin B 1-Methoxy-1H-indole-3-carboxylic acid bis-methylsulfanyl-methyleneamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CSC=NC=O)ccncc5cccc6))))))OC)))))))SC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Stress metabolite isolated from cabbage inoculated with Pseudomonas cichorii. Methoxybrassenin B is found in brassicas. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indolecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[bis(methylsulfanyl)methylidene]-1-methoxyindole-3-carboxamide |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolecarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14N2O2S2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | NFGCTENDKLNJTI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | N-[Bis(methylsulphanyl)methylidene]-1-methoxy-1H-indole-3-carboxamide, methoxybrassenin b |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)N=C(SC)SC, cn(c)OC |
| Compound Name | Methoxybrassenin B |
| Kingdom | Organic compounds |
| Exact Mass | 294.05 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.05 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.4 |
| 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/C13H14N2O2S2/c1-17-15-8-10(9-6-4-5-7-11(9)15)12(16)14-13(18-2)19-3/h4-8H,1-3H3 |
| Smiles | CON1C=C(C2=CC=CC=C21)C(=O)N=C(SC)SC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indolecarboxamides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:ISBN:9788185042145