[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Details

• Internal ID: 93097818-c869-4260-904e-206d0bf9cd34
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• InChI: InChI=1S/C26H32O15/c1-35-15-7-12(8-16(36-2)18(15)28)23(33)38-10-26(34)11-39-25(22(26)32)37-9-17-19(29)20(30)21(31)24(41-17)40-14-5-3-13(27)4-6-14/h3-8,17,19-22,24-25,27-32,34H,9-11H2,1-2H3/t17-,19-,20+,21-,22+,24-,25-,26-/m1/s1
• InChI Key: BEERELVLQBYFTA-PKYRIGOOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₅
• Molecular Weight: 584.50 g/mol
• Exact Mass: 584.17412031 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.38
• H-Bond Acceptor: 15
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5873	58.73%
Caco-2	-	0.8835	88.35%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7587	75.87%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8594	85.94%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6407	64.07%
P-glycoprotein inhibitior	+	0.5833	58.33%
P-glycoprotein substrate	-	0.5083	50.83%
CYP3A4 substrate	+	0.6745	67.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.8725	87.25%
CYP2C9 inhibition	-	0.8782	87.82%
CYP2C19 inhibition	-	0.8385	83.85%
CYP2D6 inhibition	-	0.9049	90.49%
CYP1A2 inhibition	-	0.8715	87.15%
CYP2C8 inhibition	+	0.8131	81.31%
CYP inhibitory promiscuity	-	0.8271	82.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6156	61.56%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.8391	83.91%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5888	58.88%
Micronuclear	+	0.5148	51.48%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8350	83.50%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8738	87.38%
Acute Oral Toxicity (c)	III	0.6908	69.08%
Estrogen receptor binding	+	0.7954	79.54%
Androgen receptor binding	+	0.5814	58.14%
Thyroid receptor binding	+	0.5373	53.73%
Glucocorticoid receptor binding	+	0.6203	62.03%
Aromatase binding	+	0.5899	58.99%
PPAR gamma	+	0.6557	65.57%
Honey bee toxicity	-	0.8333	83.33%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6533	65.33%
Fish aquatic toxicity	+	0.8355	83.55%

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	99.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.65%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.54%	94.00%
CHEMBL4208	P20618	Proteasome component C5	92.88%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.80%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.34%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.21%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.09%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.79%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.25%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.94%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	86.42%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.11%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.51%	95.56%
CHEMBL2535	P11166	Glucose transporter	83.70%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.50%	89.62%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.29%	97.53%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.84%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	82.23%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.20%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.81%	97.36%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.75%	91.07%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.29%	85.00%

Plants that contains it

• Myrsine seguinii

Cross-Links

• PubChem: 100953222
• LOTUS: LTS0219413
• wikiData: Q104932755