Dothiorelone F

Details

• Internal ID: f6fb1dd2-1310-4070-8ab4-e2d2eca67a6b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: methyl 2-[3,5-dihydroxy-2-(1-methoxyoctyl)phenyl]acetate
• InChI: InChI=1S/C18H28O5/c1-4-5-6-7-8-9-16(22-2)18-13(11-17(21)23-3)10-14(19)12-15(18)20/h10,12,16,19-20H,4-9,11H2,1-3H3
• InChI Key: UFRWFJVDTNWWGX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₅
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.19367399 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 5
• 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	+	0.9606	96.06%
Caco-2	+	0.7541	75.41%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8633	86.33%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9105	91.05%
OATP1B3 inhibitior	+	0.8882	88.82%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6240	62.40%
P-glycoprotein inhibitior	-	0.8377	83.77%
P-glycoprotein substrate	-	0.5880	58.80%
CYP3A4 substrate	+	0.5242	52.42%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8202	82.02%
CYP3A4 inhibition	+	0.6260	62.60%
CYP2C9 inhibition	-	0.6783	67.83%
CYP2C19 inhibition	+	0.5552	55.52%
CYP2D6 inhibition	-	0.8054	80.54%
CYP1A2 inhibition	-	0.5343	53.43%
CYP2C8 inhibition	-	0.5611	56.11%
CYP inhibitory promiscuity	-	0.6854	68.54%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7634	76.34%
Carcinogenicity (trinary)	Non-required	0.7737	77.37%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.8417	84.17%
Skin irritation	-	0.7691	76.91%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7449	74.49%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.6261	62.61%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5107	51.07%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6846	68.46%
Acute Oral Toxicity (c)	II	0.4326	43.26%
Estrogen receptor binding	+	0.7717	77.17%
Androgen receptor binding	+	0.6162	61.62%
Thyroid receptor binding	-	0.4898	48.98%
Glucocorticoid receptor binding	+	0.7690	76.90%
Aromatase binding	+	0.5478	54.78%
PPAR gamma	+	0.7295	72.95%
Honey bee toxicity	-	0.9582	95.82%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.8539	85.39%
Fish aquatic toxicity	+	0.9919	99.19%

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	97.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.78%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.38%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.59%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.10%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	88.34%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.30%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.03%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.56%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.32%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.41%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.26%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.53%	94.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.34%	92.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 86240259
• LOTUS: LTS0049515
• wikiData: Q77565399