Methoxybrassinin

Details

• Internal ID: 07f5c9f5-bdd9-4675-b640-224724edf6da
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: methyl N-[(1-methoxyindol-3-yl)methyl]carbamodithioate
• SMILES (Canonical): CON1C=C(C2=CC=CC=C21)CNC(=S)SC
• SMILES (Isomeric): CON1C=C(C2=CC=CC=C21)CNC(=S)SC
• InChI: InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16)
• InChI Key: KFZBENSULWNJKD-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄N₂OS₂
• Molecular Weight: 266.40 g/mol
• Exact Mass: 266.05475542 g/mol
• Topological Polar Surface Area (TPSA): 83.60 Ų
• XlogP: 3.10

Synonyms

• 105748-60-5
• 1-METHOXYBRASSININ
• methyl N-[(1-methoxyindol-3-yl)methyl]carbamodithioate
• CHEBI:6841
• Carbamodithioic acid, N-[(1-methoxy-1H-indol-3-yl)methyl]-, methyl ester
• Methyl ((1-methoxy-1H-indol-3-yl)methyl)carbamodithioate
• N-Methoxybrassinin
• starbld0003742
• DT3UNN9TU9
• C08506
• orb1986899
• CHEMBL2442575
• SCHEMBL20138481
• DTXSID90909715
• AKOS040748910
• Carbamodithioic acid, ((1-methoxy-1H-indol-3-yl)methyl)-, methyl ester
• CS-0034998
• Q27107341
• N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide
• Methyl hydrogen [(1-methoxy-1H-indol-3-yl)methyl]carbonodithioimidate

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
CHEMBL240	Q12809	HERG	98.85%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.35%	95.56%
CHEMBL2885	P07451	Carbonic anhydrase III	84.66%	87.45%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	83.39%	90.75%
CHEMBL4208	P20618	Proteasome component C5	81.64%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.17%	86.33%
CHEMBL1808	P12821	Angiotensin-converting enzyme	80.71%	93.39%
CHEMBL3401	O75469	Pregnane X receptor	80.46%	94.73%

Plants that contains it

• Brassica juncea
• Brassica napus
• Brassica oleracea
• Brassica rapa
• Ginkgo biloba

Cross-Links

• PubChem: 3037463
• NPASS: NPC285731
• ChEMBL: CHEMBL2442575
• LOTUS: LTS0065795
• wikiData: Q27107341