[3,4,5-Trihydroxy-6-[2-[4-(3,4,5-trihydroxybenzoyl)oxyphenyl]ethoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: 91e4c2b6-80b5-4997-822a-dd7577b98eb4
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5-trihydroxy-6-[2-[4-(3,4,5-trihydroxybenzoyl)oxyphenyl]ethoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=CC(=CC=C1CCOC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1CCOC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
• InChI: InChI=1S/C28H28O15/c29-16-7-13(8-17(30)21(16)33)26(38)41-11-20-23(35)24(36)25(37)28(43-20)40-6-5-12-1-3-15(4-2-12)42-27(39)14-9-18(31)22(34)19(32)10-14/h1-4,7-10,20,23-25,28-37H,5-6,11H2
• InChI Key: VAWONOMQGJBERN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₈O₁₅
• Molecular Weight: 604.50 g/mol
• Exact Mass: 604.14282018 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.36
• H-Bond Acceptor: 15
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8586	85.86%
Caco-2	-	0.9011	90.11%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7682	76.82%
OATP2B1 inhibitior	-	0.5713	57.13%
OATP1B1 inhibitior	+	0.7382	73.82%
OATP1B3 inhibitior	+	0.8707	87.07%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	+	0.6157	61.57%
P-glycoprotein substrate	-	0.8369	83.69%
CYP3A4 substrate	+	0.5970	59.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8407	84.07%
CYP3A4 inhibition	-	0.8991	89.91%
CYP2C9 inhibition	+	0.5107	51.07%
CYP2C19 inhibition	-	0.7857	78.57%
CYP2D6 inhibition	-	0.9336	93.36%
CYP1A2 inhibition	-	0.8588	85.88%
CYP2C8 inhibition	+	0.7401	74.01%
CYP inhibitory promiscuity	-	0.8781	87.81%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6807	68.07%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8791	87.91%
Skin irritation	-	0.8639	86.39%
Skin corrosion	-	0.9558	95.58%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6097	60.97%
Micronuclear	-	0.5867	58.67%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8829	88.29%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.9572	95.72%
Acute Oral Toxicity (c)	III	0.7182	71.82%
Estrogen receptor binding	+	0.7612	76.12%
Androgen receptor binding	+	0.7309	73.09%
Thyroid receptor binding	+	0.5559	55.59%
Glucocorticoid receptor binding	+	0.5837	58.37%
Aromatase binding	+	0.6219	62.19%
PPAR gamma	+	0.6773	67.73%
Honey bee toxicity	-	0.7464	74.64%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6150	61.50%
Fish aquatic toxicity	+	0.8387	83.87%

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	99.02%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.32%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.13%	94.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.05%	94.00%
CHEMBL3194	P02766	Transthyretin	91.79%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.71%	86.33%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.03%	85.31%
CHEMBL3401	O75469	Pregnane X receptor	90.16%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.64%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.21%	95.17%
CHEMBL4208	P20618	Proteasome component C5	86.76%	90.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.74%	97.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.18%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.98%	86.92%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.73%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.50%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.49%	94.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.19%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.02%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.91%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.19%	95.89%
CHEMBL3891	P07384	Calpain 1	80.51%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.11%	89.00%

Plants that contains it

• Quercus salicina

Cross-Links

• PubChem: 13270051
• LOTUS: LTS0154929
• wikiData: Q104995405