Tridentatol A

Details

• Internal ID: c1ab4c04-15d0-4d40-a55f-324e29321583
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 1,1-bis(methylsulfanyl)-N-[(E)-2-phenylethenyl]methanimine
• SMILES (Canonical): CSC(=NC=CC1=CC=CC=C1)SC
• SMILES (Isomeric): CSC(=N/C=C/C1=CC=CC=C1)SC
• InChI: InChI=1S/C11H13NS2/c1-13-11(14-2)12-9-8-10-6-4-3-5-7-10/h3-9H,1-2H3/b9-8+
• InChI Key: RGWVCLUQWAYHJB-CMDGGOBGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NS₂
• Molecular Weight: 223.40 g/mol
• Exact Mass: 223.04894177 g/mol
• Topological Polar Surface Area (TPSA): 63.00 Ų
• XlogP: 3.90

Synonyms

• CHEMBL1989107
• NSC696674
• NSC-696674

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	90.69%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.53%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.32%	96.00%
CHEMBL2581	P07339	Cathepsin D	88.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.54%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.31%	83.57%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.22%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	80.53%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5470024
• LOTUS: LTS0188694
• wikiData: Q105236124