3-[[(2R)-butan-2-yl]disulfanyl]prop-2-enyl 3-hydroxy-3-methylbutanoate

Details

• Internal ID: d1406bfa-a711-4b5a-bb00-e5f2acadf217
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 3-[[(2R)-butan-2-yl]disulfanyl]prop-2-enyl 3-hydroxy-3-methylbutanoate
• InChI: InChI=1S/C12H22O3S2/c1-5-10(2)17-16-8-6-7-15-11(13)9-12(3,4)14/h6,8,10,14H,5,7,9H2,1-4H3/t10-/m1/s1
• InChI Key: JGSOKMZFTIETOS-SNVBAGLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₃S₂
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.10103691 g/mol
• Topological Polar Surface Area (TPSA): 97.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 5
• 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	+	0.9879	98.79%
Caco-2	+	0.7251	72.51%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7126	71.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8874	88.74%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5275	52.75%
P-glycoprotein inhibitior	-	0.9427	94.27%
P-glycoprotein substrate	-	0.9064	90.64%
CYP3A4 substrate	-	0.5109	51.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.7174	71.74%
CYP2C9 inhibition	-	0.7780	77.80%
CYP2C19 inhibition	-	0.7048	70.48%
CYP2D6 inhibition	-	0.8970	89.70%
CYP1A2 inhibition	-	0.7907	79.07%
CYP2C8 inhibition	-	0.9118	91.18%
CYP inhibitory promiscuity	-	0.7954	79.54%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.5820	58.20%
Eye corrosion	-	0.7931	79.31%
Eye irritation	+	0.6940	69.40%
Skin irritation	-	0.6766	67.66%
Skin corrosion	-	0.8565	85.65%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4377	43.77%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6150	61.50%
skin sensitisation	+	0.5430	54.30%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.4517	45.17%
Acute Oral Toxicity (c)	III	0.6620	66.20%
Estrogen receptor binding	-	0.7267	72.67%
Androgen receptor binding	-	0.9182	91.82%
Thyroid receptor binding	+	0.5709	57.09%
Glucocorticoid receptor binding	-	0.7233	72.33%
Aromatase binding	-	0.6992	69.92%
PPAR gamma	-	0.6127	61.27%
Honey bee toxicity	-	0.8189	81.89%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9659	96.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.09%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.79%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.63%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.52%	89.34%
CHEMBL2581	P07339	Cathepsin D	88.65%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.73%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.95%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.20%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	85.06%	90.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.17%	82.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.10%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.02%	94.33%

Plants that contains it

• Ferula persica

Cross-Links

• PubChem: 162919701
• LOTUS: LTS0228426
• wikiData: Q105127676