Methyl 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Details

• Internal ID: 2faff162-1b7e-4920-8953-c61ef997c39e
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: methyl 4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• InChI: InChI=1S/C14H18O9/c1-21-13(20)6-2-3-7(16)8(4-6)22-14-12(19)11(18)10(17)9(5-15)23-14/h2-4,9-12,14-19H,5H2,1H3
• InChI Key: PXDASGXIBCEXNH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₉
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.09508215 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.64
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7149	71.49%
Caco-2	-	0.9106	91.06%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6648	66.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8874	88.74%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9346	93.46%
P-glycoprotein inhibitior	-	0.9444	94.44%
P-glycoprotein substrate	-	0.9170	91.70%
CYP3A4 substrate	-	0.5073	50.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8551	85.51%
CYP3A4 inhibition	-	0.8632	86.32%
CYP2C9 inhibition	-	0.8775	87.75%
CYP2C19 inhibition	-	0.9154	91.54%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.8980	89.80%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.7229	72.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7412	74.12%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.7891	78.91%
Skin irritation	-	0.8102	81.02%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6167	61.67%
Micronuclear	-	0.5067	50.67%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8743	87.43%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6559	65.59%
Acute Oral Toxicity (c)	III	0.7844	78.44%
Estrogen receptor binding	-	0.6290	62.90%
Androgen receptor binding	-	0.7255	72.55%
Thyroid receptor binding	-	0.6363	63.63%
Glucocorticoid receptor binding	-	0.4696	46.96%
Aromatase binding	-	0.6366	63.66%
PPAR gamma	-	0.6708	67.08%
Honey bee toxicity	-	0.9277	92.77%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8466	84.66%
Fish aquatic toxicity	-	0.5277	52.77%

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	98.70%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.50%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL4208	P20618	Proteasome component C5	90.84%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	88.18%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.71%	96.00%
CHEMBL3194	P02766	Transthyretin	84.11%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.53%	94.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.06%	95.83%
CHEMBL2581	P07339	Cathepsin D	81.69%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.65%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.34%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	80.20%	91.49%

Plants that contains it

• Woodwardia orientalis

Cross-Links

• PubChem: 49824629
• LOTUS: LTS0163065
• wikiData: Q105216111