(7E)-7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne

Details

• Internal ID: 9edf9b12-fb9a-4d49-9d6d-10f3086a9a96
• Taxonomy: Organosulfur compounds > Sulfonyls > Sulfones
• IUPAC Name: (7E)-7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne
• SMILES (Canonical): CC#CC#CC=C(C#CC#CC=C)S(=O)(=O)C
• SMILES (Isomeric): CC#CC#C/C=C(\C#CC#CC=C)/S(=O)(=O)C
• InChI: InChI=1S/C14H10O2S/c1-4-6-8-10-12-14(17(3,15)16)13-11-9-7-5-2/h4,13H,1H2,2-3H3/b14-13+
• InChI Key: APRSPTXDJUGEAU-BUHFOSPRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₂S
• Molecular Weight: 242.29 g/mol
• Exact Mass: 242.04015073 g/mol
• Topological Polar Surface Area (TPSA): 42.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.13
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9483	94.83%
Caco-2	-	0.6703	67.03%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.3610	36.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9102	91.02%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8889	88.89%
P-glycoprotein inhibitior	-	0.8754	87.54%
P-glycoprotein substrate	-	0.8913	89.13%
CYP3A4 substrate	-	0.5368	53.68%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8398	83.98%
CYP3A4 inhibition	-	0.9391	93.91%
CYP2C9 inhibition	-	0.5786	57.86%
CYP2C19 inhibition	+	0.5148	51.48%
CYP2D6 inhibition	-	0.8991	89.91%
CYP1A2 inhibition	-	0.5702	57.02%
CYP2C8 inhibition	-	0.9454	94.54%
CYP inhibitory promiscuity	-	0.7129	71.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7196	71.96%
Carcinogenicity (trinary)	Non-required	0.6239	62.39%
Eye corrosion	+	0.7168	71.68%
Eye irritation	-	0.7793	77.93%
Skin irritation	-	0.5338	53.38%
Skin corrosion	+	0.6916	69.16%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6469	64.69%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6453	64.53%
skin sensitisation	+	0.5747	57.47%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.6789	67.89%
Nephrotoxicity	+	0.7759	77.59%
Acute Oral Toxicity (c)	III	0.6415	64.15%
Estrogen receptor binding	-	0.7009	70.09%
Androgen receptor binding	-	0.6890	68.90%
Thyroid receptor binding	+	0.5669	56.69%
Glucocorticoid receptor binding	-	0.6346	63.46%
Aromatase binding	+	0.5628	56.28%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7092	70.92%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9240	92.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.70%	95.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.69%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.56%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.29%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.72%	98.95%

Plants that contains it

• Electranthera parvifolia

Cross-Links

• PubChem: 92034542
• LOTUS: LTS0027273
• wikiData: Q104916501