(E)-3-[(4R,5S,6S,7R)-7-hydroxy-4,6-dimethyl-4-(3-methylidenepent-4-enyl)trithiocan-5-yl]prop-2-enoic acid

Details

• Internal ID: 5a2c8d75-b43d-41ce-ad14-991dc3f14d68
• Taxonomy: Organosulfur compounds > Organic trisulfides
• IUPAC Name: (E)-3-[(4R,5S,6S,7R)-7-hydroxy-4,6-dimethyl-4-(3-methylidenepent-4-enyl)trithiocan-5-yl]prop-2-enoic acid
• InChI: InChI=1S/C16H24O3S3/c1-5-11(2)8-9-16(4)13(6-7-15(18)19)12(3)14(17)10-20-22-21-16/h5-7,12-14,17H,1-2,8-10H2,3-4H3,(H,18,19)/b7-6+/t12-,13-,14-,16+/m0/s1
• InChI Key: ISTCKQLPKDBTOS-KLZWWQPNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃S₃
• Molecular Weight: 360.60 g/mol
• Exact Mass: 360.08875814 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9763	97.63%
Caco-2	+	0.5719	57.19%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6467	64.67%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8635	86.35%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7069	70.69%
BSEP inhibitior	-	0.9182	91.82%
P-glycoprotein inhibitior	-	0.8591	85.91%
P-glycoprotein substrate	-	0.6148	61.48%
CYP3A4 substrate	+	0.6160	61.60%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8930	89.30%
CYP3A4 inhibition	-	0.7548	75.48%
CYP2C9 inhibition	-	0.7961	79.61%
CYP2C19 inhibition	-	0.7377	73.77%
CYP2D6 inhibition	-	0.8759	87.59%
CYP1A2 inhibition	-	0.6815	68.15%
CYP2C8 inhibition	-	0.7020	70.20%
CYP inhibitory promiscuity	-	0.8990	89.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6048	60.48%
Eye corrosion	-	0.9650	96.50%
Eye irritation	-	0.9819	98.19%
Skin irritation	-	0.6888	68.88%
Skin corrosion	-	0.8818	88.18%
Ames mutagenesis	-	0.6537	65.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.3704	37.04%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5802	58.02%
skin sensitisation	-	0.6653	66.53%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5603	56.03%
Acute Oral Toxicity (c)	III	0.6079	60.79%
Estrogen receptor binding	+	0.7497	74.97%
Androgen receptor binding	-	0.5986	59.86%
Thyroid receptor binding	+	0.7545	75.45%
Glucocorticoid receptor binding	+	0.7362	73.62%
Aromatase binding	+	0.6006	60.06%
PPAR gamma	+	0.5276	52.76%
Honey bee toxicity	-	0.7187	71.87%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9692	96.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.65%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	91.44%	97.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.67%	91.11%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	88.87%	82.05%
CHEMBL206	P03372	Estrogen receptor alpha	87.97%	97.64%
CHEMBL340	P08684	Cytochrome P450 3A4	84.94%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.85%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.15%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.29%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.08%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9998646
• LOTUS: LTS0153248
• wikiData: Q104665478