Dothiorelone I

Details

• Internal ID: e266f5f8-67a1-4be4-a6b2-cbcafc03f2f0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: ethyl 2-[3,5-dihydroxy-2-(7-oxooctanoyl)phenyl]acetate
• InChI: InChI=1S/C18H24O6/c1-3-24-17(23)10-13-9-14(20)11-16(22)18(13)15(21)8-6-4-5-7-12(2)19/h9,11,20,22H,3-8,10H2,1-2H3
• InChI Key: WCCRDMDAJDAFKJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₆
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.15728848 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• RefChem:135702
• CHEBI:203220
• ethyl 2-[3,5-dihydroxy-2-(7-oxooctanoyl)phenyl]acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9482	94.82%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9449	94.49%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9156	91.56%
OATP1B3 inhibitior	+	0.9232	92.32%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6654	66.54%
P-glycoprotein inhibitior	-	0.8086	80.86%
P-glycoprotein substrate	-	0.8792	87.92%
CYP3A4 substrate	+	0.5176	51.76%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	+	0.6060	60.60%
CYP2C9 inhibition	-	0.6592	65.92%
CYP2C19 inhibition	-	0.5259	52.59%
CYP2D6 inhibition	-	0.7842	78.42%
CYP1A2 inhibition	+	0.5756	57.56%
CYP2C8 inhibition	+	0.4937	49.37%
CYP inhibitory promiscuity	-	0.7606	76.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.7446	74.46%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.6042	60.42%
Skin irritation	-	0.8014	80.14%
Skin corrosion	-	0.9641	96.41%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3860	38.60%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5825	58.25%
skin sensitisation	-	0.5661	56.61%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.6026	60.26%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4877	48.77%
Acute Oral Toxicity (c)	III	0.4614	46.14%
Estrogen receptor binding	+	0.8142	81.42%
Androgen receptor binding	-	0.5438	54.38%
Thyroid receptor binding	-	0.6540	65.40%
Glucocorticoid receptor binding	+	0.6827	68.27%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7754	77.54%
Honey bee toxicity	-	0.9051	90.51%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6045	60.45%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.20%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.93%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	93.11%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	92.10%	94.73%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.96%	95.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.32%	97.21%
CHEMBL2581	P07339	Cathepsin D	90.40%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.73%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.44%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.48%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.39%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.23%	96.95%
CHEMBL4208	P20618	Proteasome component C5	81.83%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.26%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584812
• LOTUS: LTS0138887
• wikiData: Q77376209