Thiotetromycin

Details

• Internal ID: 0a6f162c-6aba-4dd8-90ee-1302a16d0c6e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (5R)-3,5-diethyl-4-hydroxy-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
• InChI: InChI=1S/C13H18O2S/c1-5-9(4)8-13(7-3)11(14)10(6-2)12(15)16-13/h5,8,14H,1,6-7H2,2-4H3/b9-8+/t13-/m1/s1
• InChI Key: GUYLXXKTXNVUKW-MMQHEFTJSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂S
• Molecular Weight: 238.35 g/mol
• Exact Mass: 238.10275099 g/mol
• Topological Polar Surface Area (TPSA): 62.60 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• Antibiotic OM 674
• 85263-97-4
• (R-(E))-3,5-Diethyl-4-hydroxy-5-(2-methyl-1,3-butadienyl)-2(5H)-thiophenone
• 2(5H)-Thiophenone, 3,5-diethyl-4-hydroxy-5-(2-methyl-1,3-butadienyl)-, (R-(E))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.8898	88.98%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5436	54.36%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9006	90.06%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7705	77.05%
P-glycoprotein inhibitior	-	0.9704	97.04%
P-glycoprotein substrate	-	0.9067	90.67%
CYP3A4 substrate	+	0.5100	51.00%
CYP2C9 substrate	+	0.6126	61.26%
CYP2D6 substrate	-	0.8964	89.64%
CYP3A4 inhibition	-	0.8830	88.30%
CYP2C9 inhibition	-	0.7352	73.52%
CYP2C19 inhibition	-	0.7293	72.93%
CYP2D6 inhibition	-	0.8945	89.45%
CYP1A2 inhibition	-	0.8498	84.98%
CYP2C8 inhibition	-	0.8631	86.31%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5480	54.80%
Eye corrosion	-	0.9311	93.11%
Eye irritation	+	0.7868	78.68%
Skin irritation	-	0.6393	63.93%
Skin corrosion	-	0.9092	90.92%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6858	68.58%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.5786	57.86%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6767	67.67%
Acute Oral Toxicity (c)	III	0.7087	70.87%
Estrogen receptor binding	-	0.6795	67.95%
Androgen receptor binding	-	0.7115	71.15%
Thyroid receptor binding	-	0.5613	56.13%
Glucocorticoid receptor binding	-	0.7220	72.20%
Aromatase binding	-	0.6476	64.76%
PPAR gamma	+	0.6659	66.59%
Honey bee toxicity	-	0.8883	88.83%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9608	96.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.95%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.80%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.12%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	82.37%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.59%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135754258
• LOTUS: LTS0065618
• wikiData: Q104394790