(4s,6r,z)-4-Methylundeca-1,9-diene-6-sulfonothioic acid

Details

• Internal ID: c6687ee7-1f03-48a5-8bf7-2de859129b9c
• Taxonomy: Organosulfur compounds
• IUPAC Name: hydroxy-[(4S,6R,9Z)-4-methylundeca-1,9-dien-6-yl]-oxo-sulfanylidene-lambda6-sulfane
• SMILES (Canonical): CC=CCCC(CC(C)CC=C)S(=O)(=S)O
• SMILES (Isomeric): C/C=C\CC[C@H](C[C@@H](C)CC=C)S(=O)(=S)O
• InChI: InChI=1S/C12H22O2S2/c1-4-6-7-9-12(16(13,14)15)10-11(3)8-5-2/h4-6,11-12H,2,7-10H2,1,3H3,(H,13,14,15)/b6-4-/t11-,12+/m0/s1
• InChI Key: NIIMHZMPAITCEZ-XEGQIGPUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₂S₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.10612229 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 4.90

Synonyms

There are no found synonyms.

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	91.49%	89.76%
CHEMBL2581	P07339	Cathepsin D	90.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.39%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.66%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.29%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.40%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	86.30%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.76%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	84.66%	93.31%
CHEMBL284	P27487	Dipeptidyl peptidase IV	83.17%	95.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.90%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.06%	93.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.44%	89.34%

Plants that contains it

• Actaea simplex

Cross-Links

• PubChem: 21776380
• LOTUS: LTS0117179
• wikiData: Q104966449