[3,5-Dihydroxy-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxyphenyl]methyl 2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

Details

• Internal ID: a7ba4d93-2c7f-42b0-a164-bb5b0725a919
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,5-dihydroxy-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxyphenyl]methyl 2-[5-[[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OCC5=CC(=C(C(=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C47H46O30/c48-10-28-33(60)35(62)38(65)46(74-28)76-41-23(53)1-14(2-24(41)54)11-70-44(68)17-7-21(51)31(58)27(8-17)73-40-18(9-22(52)32(59)37(40)64)45(69)71-12-15-3-25(55)42(26(56)4-15)77-47-39(66)36(63)34(61)29(75-47)13-72-43(67)16-5-19(49)30(57)20(50)6-16/h1-9,28-29,33-36,38-39,46-66H,10-13H2
• InChI Key: XWZSNOLBNDXJDI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₄₆O₃₀
• Molecular Weight: 1090.80 g/mol
• Exact Mass: 1090.20739005 g/mol
• Topological Polar Surface Area (TPSA): 509.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -1.12
• H-Bond Acceptor: 30
• H-Bond Donor: 19
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8901	89.01%
Caco-2	-	0.8606	86.06%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5779	57.79%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.7097	70.97%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9189	91.89%
P-glycoprotein inhibitior	+	0.7385	73.85%
P-glycoprotein substrate	-	0.7557	75.57%
CYP3A4 substrate	+	0.6236	62.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8570	85.70%
CYP3A4 inhibition	-	0.9046	90.46%
CYP2C9 inhibition	-	0.8905	89.05%
CYP2C19 inhibition	-	0.9261	92.61%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.9536	95.36%
CYP2C8 inhibition	+	0.7688	76.88%
CYP inhibitory promiscuity	-	0.8920	89.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7117	71.17%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.8751	87.51%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7307	73.07%
Micronuclear	+	0.5133	51.33%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8826	88.26%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8653	86.53%
Acute Oral Toxicity (c)	III	0.5227	52.27%
Estrogen receptor binding	+	0.7365	73.65%
Androgen receptor binding	+	0.6747	67.47%
Thyroid receptor binding	+	0.5652	56.52%
Glucocorticoid receptor binding	+	0.6107	61.07%
Aromatase binding	+	0.6488	64.88%
PPAR gamma	+	0.7528	75.28%
Honey bee toxicity	-	0.7767	77.67%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6399	63.99%
Fish aquatic toxicity	+	0.7901	79.01%

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	98.26%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	97.68%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.12%	99.17%
CHEMBL3194	P02766	Transthyretin	94.05%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.79%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	91.63%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.51%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.40%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.37%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.41%	96.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.89%	95.64%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.72%	83.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.70%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.64%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.62%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.06%	97.09%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.87%	85.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.22%	95.78%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.14%	94.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.94%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.48%	94.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.28%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.79%	94.45%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.37%	92.32%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.29%	99.15%
CHEMBL2535	P11166	Glucose transporter	80.19%	98.75%
CHEMBL4208	P20618	Proteasome component C5	80.03%	90.00%

Plants that contains it

• Castanopsis cuspidata

Cross-Links

• PubChem: 14057216
• LOTUS: LTS0087842
• wikiData: Q105343908