[(2R,4R)-2-hydroxy-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-8-phenyloctan-4-yl] acetate

Details

• Internal ID: 9546958a-f616-450b-916f-bc1ca2f27f61
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: [(2R,4R)-2-hydroxy-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-8-phenyloctan-4-yl] acetate
• InChI: InChI=1S/C21H28O5/c1-16(22)25-19(11-6-5-10-17-8-3-2-4-9-17)14-18(23)15-20-12-7-13-21(24)26-20/h2-4,7-9,13,18-20,23H,5-6,10-12,14-15H2,1H3/t18-,19-,20+/m1/s1
• InChI Key: HJUKBPHPHULBRA-AQNXPRMDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₅
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.19367399 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9052	90.52%
Caco-2	-	0.5742	57.42%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8091	80.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8907	89.07%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8252	82.52%
P-glycoprotein inhibitior	+	0.7758	77.58%
P-glycoprotein substrate	+	0.6327	63.27%
CYP3A4 substrate	+	0.6552	65.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8880	88.80%
CYP3A4 inhibition	+	0.5744	57.44%
CYP2C9 inhibition	-	0.8119	81.19%
CYP2C19 inhibition	-	0.6397	63.97%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.8824	88.24%
CYP2C8 inhibition	-	0.7015	70.15%
CYP inhibitory promiscuity	-	0.8300	83.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8639	86.39%
Carcinogenicity (trinary)	Non-required	0.6851	68.51%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.9082	90.82%
Skin irritation	-	0.7107	71.07%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7522	75.22%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9117	91.17%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6197	61.97%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5198	51.98%
Acute Oral Toxicity (c)	III	0.5508	55.08%
Estrogen receptor binding	+	0.7147	71.47%
Androgen receptor binding	-	0.6219	62.19%
Thyroid receptor binding	-	0.6099	60.99%
Glucocorticoid receptor binding	-	0.4779	47.79%
Aromatase binding	-	0.6920	69.20%
PPAR gamma	-	0.5583	55.83%
Honey bee toxicity	-	0.8481	84.81%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9104	91.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.79%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.39%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.22%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.90%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.30%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	89.24%	96.25%
CHEMBL3401	O75469	Pregnane X receptor	87.33%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.40%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.23%	94.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.81%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.11%	93.56%
CHEMBL5028	O14672	ADAM10	81.56%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.53%	95.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.01%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10570514
• LOTUS: LTS0107641
• wikiData: Q105029461