Dothiorelone L

Details

• Internal ID: a0f0adac-9dc7-43de-8853-a6788c3b5fa8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: ethyl 2-[3,5-dihydroxy-2-(6-oxooctanoyl)phenyl]acetate
• SMILES (Canonical): CCC(=O)CCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OCC
• SMILES (Isomeric): CCC(=O)CCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OCC
• InChI: InChI=1S/C18H24O6/c1-3-13(19)7-5-6-8-15(21)18-12(10-17(23)24-4-2)9-14(20)11-16(18)22/h9,11,20,22H,3-8,10H2,1-2H3
• InChI Key: BTGJPYAADPBEOZ-UHFFFAOYSA-N
• Popularity: 0 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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9435	94.35%
Caco-2	+	0.6568	65.68%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.9551	95.51%
OATP2B1 inhibitior	-	0.7163	71.63%
OATP1B1 inhibitior	+	0.8956	89.56%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6536	65.36%
P-glycoprotein inhibitior	-	0.8788	87.88%
P-glycoprotein substrate	-	0.8804	88.04%
CYP3A4 substrate	+	0.5202	52.02%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	+	0.5143	51.43%
CYP2C9 inhibition	-	0.6221	62.21%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.7692	76.92%
CYP1A2 inhibition	-	0.5261	52.61%
CYP2C8 inhibition	+	0.6063	60.63%
CYP inhibitory promiscuity	-	0.7457	74.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.7815	78.15%
Eye corrosion	-	0.9891	98.91%
Eye irritation	+	0.5509	55.09%
Skin irritation	-	0.8115	81.15%
Skin corrosion	-	0.9679	96.79%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7373	73.73%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5700	57.00%
skin sensitisation	-	0.6232	62.32%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.6137	61.37%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.5972	59.72%
Acute Oral Toxicity (c)	III	0.5951	59.51%
Estrogen receptor binding	+	0.8593	85.93%
Androgen receptor binding	-	0.5228	52.28%
Thyroid receptor binding	-	0.6267	62.67%
Glucocorticoid receptor binding	+	0.6884	68.84%
Aromatase binding	+	0.5236	52.36%
PPAR gamma	+	0.6654	66.54%
Honey bee toxicity	-	0.8894	88.94%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.85%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.33%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	91.96%	89.63%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.76%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	90.63%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.31%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.11%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.82%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.80%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	85.39%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.52%	90.71%
CHEMBL3194	P02766	Transthyretin	81.13%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684338
• LOTUS: LTS0101841
• wikiData: Q104945596