Dothiorelone K

Details

• Internal ID: 77c49502-3eb6-4108-8f7a-843e0aa21feb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: methyl 8-[2-(2-ethoxy-2-oxoethyl)-4,6-dihydroxyphenyl]-8-oxooctanoate
• InChI: InChI=1S/C19H26O7/c1-3-26-18(24)11-13-10-14(20)12-16(22)19(13)15(21)8-6-4-5-7-9-17(23)25-2/h10,12,20,22H,3-9,11H2,1-2H3
• InChI Key: CWMQSHQTHHKXHQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₇
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.16785316 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9363	93.63%
Caco-2	+	0.5826	58.26%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9483	94.83%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9081	90.81%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7608	76.08%
P-glycoprotein inhibitior	-	0.7964	79.64%
P-glycoprotein substrate	-	0.8560	85.60%
CYP3A4 substrate	+	0.5322	53.22%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	+	0.5301	53.01%
CYP2C9 inhibition	-	0.6977	69.77%
CYP2C19 inhibition	-	0.5123	51.23%
CYP2D6 inhibition	-	0.7895	78.95%
CYP1A2 inhibition	-	0.5304	53.04%
CYP2C8 inhibition	+	0.5461	54.61%
CYP inhibitory promiscuity	-	0.7844	78.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.7940	79.40%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.5391	53.91%
Skin irritation	-	0.8430	84.30%
Skin corrosion	-	0.9721	97.21%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4358	43.58%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5175	51.75%
skin sensitisation	-	0.7148	71.48%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5581	55.81%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.4718	47.18%
Acute Oral Toxicity (c)	III	0.5115	51.15%
Estrogen receptor binding	+	0.6792	67.92%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5914	59.14%
Glucocorticoid receptor binding	+	0.7331	73.31%
Aromatase binding	+	0.5609	56.09%
PPAR gamma	+	0.5409	54.09%
Honey bee toxicity	-	0.9097	90.97%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9863	98.63%

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	97.15%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.55%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.90%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.37%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.73%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	88.57%	89.63%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.55%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.08%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.68%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.24%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.78%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.26%	94.45%
CHEMBL4208	P20618	Proteasome component C5	82.01%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684337
• LOTUS: LTS0100699
• wikiData: Q104971389