[2-Hydroxy-2-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-1-phenylethyl] acetate

Details

• Internal ID: 796c9403-d465-4aa2-9900-175a29d1dedb
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [2-hydroxy-2-(3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)-1-phenylethyl] acetate
• InChI: InChI=1S/C15H16O6/c1-9(16)20-14(10-5-3-2-4-6-10)13(19)15-11(17)7-8-12(18)21-15/h2-8,11,13-15,17,19H,1H3
• InChI Key: BWDGXQDVXMUNDT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₆
• Molecular Weight: 292.28 g/mol
• Exact Mass: 292.09468823 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.49
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7077	70.77%
Caco-2	-	0.7918	79.18%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6962	69.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9304	93.04%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8238	82.38%
P-glycoprotein inhibitior	-	0.8228	82.28%
P-glycoprotein substrate	-	0.8867	88.67%
CYP3A4 substrate	+	0.5139	51.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8960	89.60%
CYP3A4 inhibition	-	0.7969	79.69%
CYP2C9 inhibition	-	0.7791	77.91%
CYP2C19 inhibition	-	0.8510	85.10%
CYP2D6 inhibition	-	0.9475	94.75%
CYP1A2 inhibition	-	0.8982	89.82%
CYP2C8 inhibition	-	0.9246	92.46%
CYP inhibitory promiscuity	-	0.6207	62.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8639	86.39%
Carcinogenicity (trinary)	Non-required	0.4708	47.08%
Eye corrosion	-	0.9751	97.51%
Eye irritation	-	0.8783	87.83%
Skin irritation	-	0.6229	62.29%
Skin corrosion	-	0.8924	89.24%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6988	69.88%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5267	52.67%
skin sensitisation	-	0.8401	84.01%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.4578	45.78%
Acute Oral Toxicity (c)	III	0.6472	64.72%
Estrogen receptor binding	-	0.6321	63.21%
Androgen receptor binding	-	0.7835	78.35%
Thyroid receptor binding	-	0.7715	77.15%
Glucocorticoid receptor binding	-	0.8140	81.40%
Aromatase binding	-	0.8267	82.67%
PPAR gamma	-	0.7011	70.11%
Honey bee toxicity	-	0.7826	78.26%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9026	90.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.48%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.28%	94.62%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.94%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.93%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.20%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.84%	94.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.00%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.38%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.80%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.46%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.06%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.23%	99.17%

Plants that contains it

• Goniothalamus giganteus

Cross-Links

• PubChem: 14777901
• LOTUS: LTS0272589
• wikiData: Q104947119