CID 139583151

Details

• Internal ID: 47cc31fb-edd8-484a-970f-7a2374a8b42e
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)oxolan-2-one
• InChI: InChI=1S/C12H14O6/c1-16-8-3-6(4-9(17-2)11(8)14)7-5-18-12(15)10(7)13/h3-4,7,10,13-14H,5H2,1-2H3
• InChI Key: UWDUPJHVQLGXIK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₆
• Molecular Weight: 254.24 g/mol
• Exact Mass: 254.07903816 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9357	93.57%
Caco-2	-	0.6134	61.34%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8745	87.45%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.7516	75.16%
OATP1B3 inhibitior	+	0.9372	93.72%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8878	88.78%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.8940	89.40%
CYP3A4 substrate	-	0.5182	51.82%
CYP2C9 substrate	+	0.5959	59.59%
CYP2D6 substrate	-	0.7783	77.83%
CYP3A4 inhibition	-	0.8205	82.05%
CYP2C9 inhibition	+	0.5594	55.94%
CYP2C19 inhibition	+	0.5143	51.43%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.5415	54.15%
CYP2C8 inhibition	-	0.8635	86.35%
CYP inhibitory promiscuity	+	0.6390	63.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6180	61.80%
Eye corrosion	-	0.9606	96.06%
Eye irritation	-	0.5794	57.94%
Skin irritation	-	0.7472	74.72%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8270	82.70%
Micronuclear	+	0.5955	59.55%
Hepatotoxicity	-	0.5320	53.20%
skin sensitisation	-	0.8641	86.41%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7191	71.91%
Acute Oral Toxicity (c)	III	0.5956	59.56%
Estrogen receptor binding	-	0.6243	62.43%
Androgen receptor binding	-	0.5228	52.28%
Thyroid receptor binding	+	0.6195	61.95%
Glucocorticoid receptor binding	-	0.7234	72.34%
Aromatase binding	-	0.8496	84.96%
PPAR gamma	-	0.5775	57.75%
Honey bee toxicity	-	0.8824	88.24%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8817	88.17%

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	97.78%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.05%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.11%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.70%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.33%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.73%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.39%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.33%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.89%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.71%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.76%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.11%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583151
• LOTUS: LTS0076465
• wikiData: Q75055007