(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
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9046	90.46%
Caco-2	+	0.8406	84.06%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.3799	37.99%
OATP2B1 inhibitior	-	0.8472	84.72%
OATP1B1 inhibitior	+	0.8830	88.30%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7814	78.14%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.8193	81.93%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6063	60.63%
CYP2D6 substrate	-	0.8112	81.12%
CYP3A4 inhibition	-	0.9587	95.87%
CYP2C9 inhibition	-	0.7700	77.00%
CYP2C19 inhibition	-	0.6829	68.29%
CYP2D6 inhibition	-	0.8859	88.59%
CYP1A2 inhibition	-	0.7056	70.56%
CYP2C8 inhibition	-	0.9641	96.41%
CYP inhibitory promiscuity	-	0.8579	85.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6296	62.96%
Carcinogenicity (trinary)	Non-required	0.6648	66.48%
Eye corrosion	-	0.6789	67.89%
Eye irritation	-	0.8736	87.36%
Skin irritation	-	0.6447	64.47%
Skin corrosion	+	0.5410	54.10%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6436	64.36%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5190	51.90%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5967	59.67%
Acute Oral Toxicity (c)	III	0.7192	71.92%
Estrogen receptor binding	-	0.7374	73.74%
Androgen receptor binding	-	0.8453	84.53%
Thyroid receptor binding	-	0.5835	58.35%
Glucocorticoid receptor binding	-	0.4889	48.89%
Aromatase binding	-	0.7331	73.31%
PPAR gamma	+	0.6157	61.57%
Honey bee toxicity	-	0.7396	73.96%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9944	99.44%

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