Acetoxydothiorelone B

Details

• Internal ID: 124f0410-9500-4cc0-98fd-f29051baa903
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: ethyl 2-[2-(6-acetyloxyoctanoyl)-3,5-dihydroxyphenyl]acetate
• InChI: InChI=1S/C20H28O7/c1-4-16(27-13(3)21)8-6-7-9-17(23)20-14(11-19(25)26-5-2)10-15(22)12-18(20)24/h10,12,16,22,24H,4-9,11H2,1-3H3
• InChI Key: FXMOPLANHSGUCS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₇
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.18350323 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.29
• 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	+	0.9459	94.59%
Caco-2	-	0.5345	53.45%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9478	94.78%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.9071	90.71%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8774	87.74%
P-glycoprotein inhibitior	-	0.6135	61.35%
P-glycoprotein substrate	-	0.7583	75.83%
CYP3A4 substrate	+	0.5938	59.38%
CYP2C9 substrate	-	0.5852	58.52%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	+	0.5535	55.35%
CYP2C9 inhibition	-	0.6242	62.42%
CYP2C19 inhibition	+	0.5243	52.43%
CYP2D6 inhibition	-	0.7945	79.45%
CYP1A2 inhibition	+	0.5310	53.10%
CYP2C8 inhibition	+	0.4767	47.67%
CYP inhibitory promiscuity	-	0.7601	76.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.7640	76.40%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.7219	72.19%
Skin irritation	-	0.8368	83.68%
Skin corrosion	-	0.9722	97.22%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5189	51.89%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5351	53.51%
skin sensitisation	-	0.6713	67.13%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.6004	60.04%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4766	47.66%
Acute Oral Toxicity (c)	III	0.5879	58.79%
Estrogen receptor binding	+	0.8625	86.25%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5879	58.79%
Glucocorticoid receptor binding	+	0.6932	69.32%
Aromatase binding	-	0.5362	53.62%
PPAR gamma	-	0.4883	48.83%
Honey bee toxicity	-	0.8435	84.35%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9933	99.33%

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	96.69%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	95.59%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	94.55%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.02%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.30%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.14%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.86%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.28%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.60%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.58%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.36%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.31%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.01%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.11%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684335
• LOTUS: LTS0045782
• wikiData: Q105004050