(3,4,5-Trihydroxyoxan-2-yl) 2,5-dihydroxybenzoate

Details

• Internal ID: 1e34ecb0-5e4a-436b-b4e2-ebe901976716
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters
• IUPAC Name: (3,4,5-trihydroxyoxan-2-yl) 2,5-dihydroxybenzoate
• InChI: InChI=1S/C12H14O8/c13-5-1-2-7(14)6(3-5)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2
• InChI Key: AJQWJTYMCZVSAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₈
• Molecular Weight: 286.23 g/mol
• Exact Mass: 286.06886740 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -1.31
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5371	53.71%
Caco-2	-	0.8761	87.61%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6325	63.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9368	93.68%
OATP1B3 inhibitior	+	0.8414	84.14%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9647	96.47%
P-glycoprotein inhibitior	-	0.9481	94.81%
P-glycoprotein substrate	-	0.9023	90.23%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8117	81.17%
CYP2D6 substrate	-	0.8568	85.68%
CYP3A4 inhibition	-	0.9162	91.62%
CYP2C9 inhibition	-	0.9264	92.64%
CYP2C19 inhibition	-	0.9533	95.33%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	-	0.9145	91.45%
CYP2C8 inhibition	-	0.6127	61.27%
CYP inhibitory promiscuity	-	0.9050	90.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6965	69.65%
Eye corrosion	-	0.9904	99.04%
Eye irritation	+	0.6290	62.90%
Skin irritation	-	0.7353	73.53%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7900	79.00%
Micronuclear	+	0.6492	64.92%
Hepatotoxicity	-	0.6322	63.22%
skin sensitisation	-	0.7714	77.14%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8672	86.72%
Acute Oral Toxicity (c)	III	0.7168	71.68%
Estrogen receptor binding	+	0.5833	58.33%
Androgen receptor binding	-	0.5770	57.70%
Thyroid receptor binding	-	0.5326	53.26%
Glucocorticoid receptor binding	-	0.5503	55.03%
Aromatase binding	-	0.6567	65.67%
PPAR gamma	-	0.6045	60.45%
Honey bee toxicity	-	0.8631	86.31%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7450	74.50%
Fish aquatic toxicity	+	0.6763	67.63%

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	98.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.34%	99.15%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL2535	P11166	Glucose transporter	86.79%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.92%	90.71%
CHEMBL3194	P02766	Transthyretin	83.44%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.71%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.65%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.63%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.29%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.18%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.08%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.57%	99.17%
CHEMBL4208	P20618	Proteasome component C5	80.28%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.06%	86.33%

Plants that contains it

• Medicago truncatula

Cross-Links

• PubChem: 162950473
• LOTUS: LTS0228025
• wikiData: Q104913339