Methoxybrassenin B

Details

• Internal ID: ed5ad873-ef39-4fbd-824e-e52ff404c250
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxamides and derivatives
• IUPAC Name: N-[bis(methylsulfanyl)methylidene]-1-methoxyindole-3-carboxamide
• SMILES (Canonical): CON1C=C(C2=CC=CC=C21)C(=O)N=C(SC)SC
• SMILES (Isomeric): CON1C=C(C2=CC=CC=C21)C(=O)N=C(SC)SC
• 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
• InChI Key: NFGCTENDKLNJTI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O₂S₂
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.04967004 g/mol
• Topological Polar Surface Area (TPSA): 94.20 Ų
• XlogP: 3.80

Synonyms

• 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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.21%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.40%	91.11%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	81.16%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.09%	94.45%
CHEMBL5028	O14672	ADAM10	80.60%	97.50%

Plants that contains it

• Brassica oleracea
• Eutrema halophilum

Cross-Links

• PubChem: 15145690
• LOTUS: LTS0173146
• wikiData: Q82455727