[2-(1,2-Dihydroxyethyl)-5-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxolan-3-yl] 3,4,5-trihydroxybenzoate;[2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate;[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxybenzoyl)oxyhexan-2-yl] 3,4,5-trihydroxybenzoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	9ad66595-589e-46da-b51d-4830e4bc0e86
Taxonomy	Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters
IUPAC Name	[2-(1,2-dihydroxyethyl)-5-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxolan-3-yl] 3,4,5-trihydroxybenzoate;[2,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate;[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxybenzoyl)oxyhexan-2-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)	C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)O)CO)O.C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC2C(CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OC(C=O)C(C(C(CO)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O
SMILES (Isomeric)	C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3)O)O)O)O)CO)O.C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC2C(CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O.C1=C(C=C(C(=C1O)O)O)C(=O)OC(C=O)C(C(C(CO)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O
InChI	InChI=1S/3C20H20O14/c21-5-12-15(28)16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7;21-5-12(26)15-16(33-18(29)6-1-8(22)13(27)9(23)2-6)17(20(31)32-15)34-19(30)7-3-10(24)14(28)11(25)4-7;21-5-13(27)17(30)18(34-20(32)8-3-11(25)16(29)12(26)4-8)14(6-22)33-19(31)7-1-9(23)15(28)10(24)2-7/h2*1-4,12,15-17,20-28,31H,5H2;1-4,6,13-14,17-18,21,23-30H,5H2
InChI Key	VCEDOFCUUNVZJD-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆₀H₆₀O₄₂
Molecular Weight	1453.10 g/mol
Exact Mass	1452.2559159 g/mol
Topological Polar Surface Area (TPSA)	740.00 Å²
XlogP	0.00
Atomic LogP (AlogP)	-3.93
H-Bond Acceptor	42
H-Bond Donor	27
Rotatable Bonds	20

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7676	76.76%
Caco-2	-	0.9010	90.10%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5903	59.03%
OATP2B1 inhibitior	+	0.5792	57.92%
OATP1B1 inhibitior	-	0.3257	32.57%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.4643	46.43%
P-glycoprotein inhibitior	+	0.6481	64.81%
P-glycoprotein substrate	-	0.5387	53.87%
CYP3A4 substrate	+	0.6446	64.46%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.8343	83.43%
CYP2C9 inhibition	-	0.9087	90.87%
CYP2C19 inhibition	-	0.9057	90.57%
CYP2D6 inhibition	-	0.9176	91.76%
CYP1A2 inhibition	-	0.9141	91.41%
CYP2C8 inhibition	+	0.6452	64.52%
CYP inhibitory promiscuity	-	0.8583	85.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6555	65.55%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.8683	86.83%
Skin irritation	-	0.8457	84.57%
Skin corrosion	-	0.9517	95.17%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8471	84.71%
Micronuclear	+	0.5333	53.33%
Hepatotoxicity	-	0.7343	73.43%
skin sensitisation	-	0.8600	86.00%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8579	85.79%
Acute Oral Toxicity (c)	III	0.6690	66.90%
Estrogen receptor binding	+	0.7041	70.41%
Androgen receptor binding	+	0.6838	68.38%
Thyroid receptor binding	-	0.5659	56.59%
Glucocorticoid receptor binding	-	0.6643	66.43%
Aromatase binding	-	0.6255	62.55%
PPAR gamma	+	0.5684	56.84%
Honey bee toxicity	-	0.7338	73.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7810	78.10%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.37%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.72%	99.17%
CHEMBL3194	P02766	Transthyretin	93.62%	90.71%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.98%	97.21%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.81%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.54%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.98%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	90.35%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.85%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.77%	96.95%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	88.44%	97.53%
CHEMBL4208	P20618	Proteasome component C5	85.76%	90.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	85.25%	80.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.42%	98.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.19%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.44%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.14%	92.50%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.68%	95.64%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.