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

Details

• Internal ID: 98d0dfac-ace8-4744-9163-19b8c77ad2a4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 4-methylsulfanyldeca-2,4-dien-6,8-diynoate
• SMILES (Canonical): CC#CC#CC=C(C=CC(=O)OC)SC
• SMILES (Isomeric): CC#CC#CC=C(C=CC(=O)OC)SC
• InChI: InChI=1S/C12H12O2S/c1-4-5-6-7-8-11(15-3)9-10-12(13)14-2/h8-10H,1-3H3
• InChI Key: LZYZKEGERRGNAU-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: 3

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	+	0.7277	72.77%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5734	57.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9490	94.90%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8300	83.00%
P-glycoprotein inhibitior	-	0.9564	95.64%
P-glycoprotein substrate	-	0.9225	92.25%
CYP3A4 substrate	+	0.5177	51.77%
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	-	0.8859	88.59%
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	+	0.6070	60.70%
Skin irritation	+	0.5960	59.60%
Skin corrosion	-	0.8179	81.79%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3769	37.69%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6197	61.97%
skin sensitisation	+	0.8341	83.41%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.8250	82.50%
Acute Oral Toxicity (c)	III	0.5710	57.10%
Estrogen receptor binding	-	0.5884	58.84%
Androgen receptor binding	-	0.5264	52.64%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5218	52.18%
Aromatase binding	-	0.5740	57.40%
PPAR gamma	-	0.6843	68.43%
Honey bee toxicity	-	0.5822	58.22%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.00%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.17%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.57%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.91%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.85%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.60%	91.07%

Plants that contains it

• Cota tinctoria

Cross-Links

• PubChem: 86006055
• LOTUS: LTS0150544
• wikiData: Q105361162