1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate

Details

• Internal ID: 26ac389d-7c47-4c53-b284-fcd3993b2e3f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: 1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate
• InChI: InChI=1S/C14H24O4S2/c1-6-11(2)20-19-9-7-8-17-12(15)10-13(16)18-14(3,4)5/h7,9,11H,6,8,10H2,1-5H3
• InChI Key: HPCAZZNSODRLCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₄S₂
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.11160159 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9771	97.71%
Caco-2	+	0.5761	57.61%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7558	75.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8946	89.46%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6321	63.21%
P-glycoprotein inhibitior	-	0.8734	87.34%
P-glycoprotein substrate	-	0.8669	86.69%
CYP3A4 substrate	+	0.5156	51.56%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.8676	86.76%
CYP3A4 inhibition	+	0.6001	60.01%
CYP2C9 inhibition	-	0.6880	68.80%
CYP2C19 inhibition	-	0.6511	65.11%
CYP2D6 inhibition	-	0.9078	90.78%
CYP1A2 inhibition	-	0.7620	76.20%
CYP2C8 inhibition	-	0.8801	88.01%
CYP inhibitory promiscuity	-	0.6337	63.37%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5134	51.34%
Carcinogenicity (trinary)	Non-required	0.5394	53.94%
Eye corrosion	-	0.7973	79.73%
Eye irritation	-	0.7208	72.08%
Skin irritation	-	0.7930	79.30%
Skin corrosion	-	0.9581	95.81%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4678	46.78%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6400	64.00%
skin sensitisation	-	0.6029	60.29%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.4515	45.15%
Acute Oral Toxicity (c)	III	0.6271	62.71%
Estrogen receptor binding	-	0.5394	53.94%
Androgen receptor binding	-	0.8887	88.87%
Thyroid receptor binding	+	0.5459	54.59%
Glucocorticoid receptor binding	-	0.4881	48.81%
Aromatase binding	-	0.6682	66.82%
PPAR gamma	+	0.5625	56.25%
Honey bee toxicity	-	0.7492	74.92%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9930	99.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.88%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.32%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.39%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.49%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.36%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.15%	93.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.87%	82.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.11%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.96%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.15%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.11%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.71%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	82.40%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.51%	98.75%

Plants that contains it

• Ferula persica

Cross-Links

• PubChem: 73064917
• LOTUS: LTS0166651
• wikiData: Q105031629