Varicuothiol A

Details

• Internal ID: 83d918fa-197a-4240-872e-e74cd8226f75
• Taxonomy: Organoheterocyclic compounds > Dioxolanes > 1,2-dioxolanes
• IUPAC Name: [(1S,2R,5S,8R)-8-[(1R)-1-hydroxyethyl]-5-(sulfanylmethyl)-6,7-dioxabicyclo[3.2.1]oct-3-en-2-yl] acetate
• InChI: InChI=1S/C11H16O5S/c1-6(12)9-10-8(14-7(2)13)3-4-11(9,5-17)16-15-10/h3-4,6,8-10,12,17H,5H2,1-2H3/t6-,8-,9-,10-,11-/m1/s1
• InChI Key: LZXXFLKICXCROS-NENRSDFPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₅S
• Molecular Weight: 260.31 g/mol
• Exact Mass: 260.07184478 g/mol
• Topological Polar Surface Area (TPSA): 66.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.48
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7799	77.99%
Caco-2	-	0.7292	72.92%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6440	64.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9056	90.56%
OATP1B3 inhibitior	+	0.9146	91.46%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9374	93.74%
P-glycoprotein inhibitior	-	0.9581	95.81%
P-glycoprotein substrate	-	0.6587	65.87%
CYP3A4 substrate	+	0.5176	51.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.8109	81.09%
CYP2C9 inhibition	-	0.8918	89.18%
CYP2C19 inhibition	-	0.8258	82.58%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.8729	87.29%
CYP2C8 inhibition	-	0.8782	87.82%
CYP inhibitory promiscuity	-	0.7908	79.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5317	53.17%
Eye corrosion	-	0.9727	97.27%
Eye irritation	-	0.9860	98.60%
Skin irritation	-	0.7451	74.51%
Skin corrosion	-	0.9043	90.43%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6771	67.71%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7616	76.16%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6457	64.57%
Acute Oral Toxicity (c)	III	0.4699	46.99%
Estrogen receptor binding	-	0.6939	69.39%
Androgen receptor binding	-	0.6399	63.99%
Thyroid receptor binding	+	0.5159	51.59%
Glucocorticoid receptor binding	-	0.6626	66.26%
Aromatase binding	-	0.6256	62.56%
PPAR gamma	+	0.5995	59.95%
Honey bee toxicity	-	0.7419	74.19%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.7600	76.00%

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	98.44%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.58%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.66%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.43%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	87.42%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	86.85%	91.19%
CHEMBL4208	P20618	Proteasome component C5	83.13%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.31%	94.80%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.62%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684060
• LOTUS: LTS0204805
• wikiData: Q105160202