4-(4-Hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-one

Details

• Internal ID: d0989ee5-7451-4a57-9b17-e6b80c36ee9f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 4-(4-hydroxy-3,5-dimethoxybenzoyl)-3-(hydroxymethyl)oxolan-2-one
• InChI: InChI=1S/C14H16O7/c1-19-10-3-7(4-11(20-2)13(10)17)12(16)9-6-21-14(18)8(9)5-15/h3-4,8-9,15,17H,5-6H2,1-2H3
• InChI Key: QRWAIZWBEOWKHO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₇
• Molecular Weight: 296.27 g/mol
• Exact Mass: 296.08960285 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.37
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8102	81.02%
Caco-2	+	0.5747	57.47%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8669	86.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8467	84.67%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8209	82.09%
P-glycoprotein inhibitior	-	0.8913	89.13%
P-glycoprotein substrate	-	0.6407	64.07%
CYP3A4 substrate	-	0.5201	52.01%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8179	81.79%
CYP3A4 inhibition	-	0.5597	55.97%
CYP2C9 inhibition	-	0.5517	55.17%
CYP2C19 inhibition	+	0.5717	57.17%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.6686	66.86%
CYP inhibitory promiscuity	-	0.5303	53.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.6776	67.76%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.5711	57.11%
Skin irritation	-	0.8333	83.33%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7094	70.94%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	-	0.7941	79.41%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5641	56.41%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6324	63.24%
Acute Oral Toxicity (c)	III	0.5940	59.40%
Estrogen receptor binding	+	0.7569	75.69%
Androgen receptor binding	+	0.7518	75.18%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6430	64.30%
Aromatase binding	-	0.6269	62.69%
PPAR gamma	-	0.6230	62.30%
Honey bee toxicity	-	0.9246	92.46%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6649	66.49%
Fish aquatic toxicity	+	0.9385	93.85%

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	98.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.93%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.00%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.69%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.06%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.45%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.27%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.09%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.96%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.90%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.88%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.00%	96.00%
CHEMBL2535	P11166	Glucose transporter	81.39%	98.75%

Plants that contains it

• Aquilaria sinensis

Cross-Links

• PubChem: 162975490
• LOTUS: LTS0045475
• wikiData: Q105226693