[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate

Details

• Internal ID: 8d729f42-ec87-48a8-89fc-f597db34c6bd
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate
• InChI: InChI=1S/C25H32O13/c1-30-14-7-12(8-15(31-2)22(14)34-5)24(29)36-11-18-19(26)20(27)21(28)25(38-18)37-13-9-16(32-3)23(35-6)17(10-13)33-4/h7-10,18-21,25-28H,11H2,1-6H3/t18-,19-,20+,21-,25-/m1/s1
• InChI Key: UUODJPLWAKMWLL-VWUIQGKGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₁₃
• Molecular Weight: 540.50 g/mol
• Exact Mass: 540.18429107 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 13
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6886	68.86%
Caco-2	-	0.7437	74.37%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7123	71.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	+	0.8713	87.13%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7443	74.43%
P-glycoprotein inhibitior	+	0.6637	66.37%
P-glycoprotein substrate	-	0.9165	91.65%
CYP3A4 substrate	+	0.5427	54.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8400	84.00%
CYP3A4 inhibition	-	0.8469	84.69%
CYP2C9 inhibition	-	0.8632	86.32%
CYP2C19 inhibition	-	0.8752	87.52%
CYP2D6 inhibition	-	0.8817	88.17%
CYP1A2 inhibition	-	0.7911	79.11%
CYP2C8 inhibition	+	0.5341	53.41%
CYP inhibitory promiscuity	-	0.6920	69.20%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7306	73.06%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.8627	86.27%
Skin corrosion	-	0.9678	96.78%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4632	46.32%
Micronuclear	+	0.6366	63.66%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.9208	92.08%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.9138	91.38%
Acute Oral Toxicity (c)	III	0.7836	78.36%
Estrogen receptor binding	+	0.7851	78.51%
Androgen receptor binding	-	0.6261	62.61%
Thyroid receptor binding	+	0.6210	62.10%
Glucocorticoid receptor binding	+	0.7311	73.11%
Aromatase binding	+	0.6048	60.48%
PPAR gamma	+	0.5849	58.49%
Honey bee toxicity	-	0.8827	88.27%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6382	63.82%
Fish aquatic toxicity	+	0.8292	82.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.28%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.46%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.27%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.44%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.43%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.21%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.73%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.07%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.12%	92.62%
CHEMBL2535	P11166	Glucose transporter	82.10%	98.75%
CHEMBL5255	O00206	Toll-like receptor 4	82.05%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.21%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.68%	96.95%

Plants that contains it

• Quercus acutissima

Cross-Links

• PubChem: 162997516
• LOTUS: LTS0168866
• wikiData: Q105279494