Methyl 9-methylsulfanyldeca-2,8-dien-4,6-diynoate

Details

• Internal ID: 2858828c-c4c5-4e48-b2a0-05ed5e0ce396
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 9-methylsulfanyldeca-2,8-dien-4,6-diynoate
• SMILES (Canonical): CC(=CC#CC#CC=CC(=O)OC)SC
• SMILES (Isomeric): CC(=CC#CC#CC=CC(=O)OC)SC
• InChI: InChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h8-10H,1-3H3
• InChI Key: BKHIATMKQLPPHK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₂S
• Molecular Weight: 220.29 g/mol
• Exact Mass: 220.05580079 g/mol
• Topological Polar Surface Area (TPSA): 51.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.6470	64.70%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5734	57.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9442	94.42%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8644	86.44%
P-glycoprotein inhibitior	-	0.9429	94.29%
P-glycoprotein substrate	-	0.9182	91.82%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5895	58.95%
CYP2D6 substrate	-	0.8857	88.57%
CYP3A4 inhibition	-	0.9315	93.15%
CYP2C9 inhibition	-	0.8014	80.14%
CYP2C19 inhibition	-	0.8478	84.78%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.8137	81.37%
CYP2C8 inhibition	-	0.8762	87.62%
CYP inhibitory promiscuity	-	0.6412	64.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6147	61.47%
Carcinogenicity (trinary)	Non-required	0.5923	59.23%
Eye corrosion	+	0.7840	78.40%
Eye irritation	+	0.6896	68.96%
Skin irritation	+	0.5960	59.60%
Skin corrosion	-	0.8179	81.79%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5608	56.08%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5913	59.13%
skin sensitisation	+	0.8341	83.41%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.8546	85.46%
Acute Oral Toxicity (c)	III	0.5710	57.10%
Estrogen receptor binding	-	0.7069	70.69%
Androgen receptor binding	-	0.6195	61.95%
Thyroid receptor binding	+	0.5238	52.38%
Glucocorticoid receptor binding	-	0.5195	51.95%
Aromatase binding	+	0.5678	56.78%
PPAR gamma	-	0.7413	74.13%
Honey bee toxicity	-	0.4897	48.97%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9016	90.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.16%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.24%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.59%	94.33%
CHEMBL256	P0DMS8	Adenosine A3 receptor	82.32%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	81.87%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.78%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.07%	99.17%

Plants that contains it

• Cota tinctoria

Cross-Links

• PubChem: 162997947
• LOTUS: LTS0065082
• wikiData: Q104937587