[3,4,5,21,22,23-Hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: f8a8a194-3688-46a3-9bce-55b12d48cc02
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,21,22,23-hexahydroxy-13-[2-(4-hydroxyphenyl)ethoxy]-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C42H34O23/c43-17-3-1-14(2-4-17)5-6-60-42-37(65-39(57)16-9-22(46)30(51)23(47)10-16)36(64-38(56)15-7-20(44)29(50)21(45)8-15)35-26(62-42)13-61-40(58)18-11-24(48)31(52)33(54)27(18)28-19(41(59)63-35)12-25(49)32(53)34(28)55/h1-4,7-12,26,35-37,42-55H,5-6,13H2
• InChI Key: XYHOQNYPYRARRF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₃₄O₂₃
• Molecular Weight: 906.70 g/mol
• Exact Mass: 906.14908733 g/mol
• Topological Polar Surface Area (TPSA): 387.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 23
• H-Bond Donor: 13
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6358	63.58%
Caco-2	-	0.8870	88.70%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6995	69.95%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.6966	69.66%
OATP1B3 inhibitior	+	0.8991	89.91%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8927	89.27%
P-glycoprotein inhibitior	+	0.7657	76.57%
P-glycoprotein substrate	+	0.5234	52.34%
CYP3A4 substrate	+	0.6627	66.27%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8388	83.88%
CYP3A4 inhibition	-	0.8981	89.81%
CYP2C9 inhibition	-	0.7235	72.35%
CYP2C19 inhibition	-	0.7223	72.23%
CYP2D6 inhibition	-	0.9251	92.51%
CYP1A2 inhibition	-	0.7715	77.15%
CYP2C8 inhibition	+	0.8506	85.06%
CYP inhibitory promiscuity	-	0.8707	87.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6580	65.80%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.8801	88.01%
Skin irritation	-	0.8498	84.98%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8007	80.07%
Micronuclear	-	0.5067	50.67%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8433	84.33%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8954	89.54%
Acute Oral Toxicity (c)	III	0.6180	61.80%
Estrogen receptor binding	+	0.7880	78.80%
Androgen receptor binding	+	0.7950	79.50%
Thyroid receptor binding	+	0.5396	53.96%
Glucocorticoid receptor binding	+	0.5865	58.65%
Aromatase binding	-	0.5249	52.49%
PPAR gamma	+	0.7252	72.52%
Honey bee toxicity	-	0.7780	77.80%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8062	80.62%

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	98.69%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.46%	95.17%
CHEMBL1951	P21397	Monoamine oxidase A	95.81%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.35%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.26%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.37%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.25%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.64%	94.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.33%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.68%	95.89%
CHEMBL3194	P02766	Transthyretin	89.42%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.65%	91.71%
CHEMBL4208	P20618	Proteasome component C5	87.98%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.73%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.34%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.90%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.50%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.38%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.50%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.90%	92.62%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.49%	96.37%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.17%	92.67%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.43%	86.92%

Plants that contains it

• Quercus salicina

Cross-Links

• PubChem: 15593101
• LOTUS: LTS0157815
• wikiData: Q105344490