Glucogallin

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	cd4336ea-503e-4658-b268-eb4f8639d841
Taxonomy	Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters
IUPAC Name	[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical)	COC1C(C(C(C(O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
SMILES (Isomeric)	CO[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
InChI	InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13?/m0/s1
InChI Key	KGHSLXLLBHRMML-PHSPRSPYSA-N
Popularity	49 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₃H₁₆O₁₀
Molecular Weight	332.26 g/mol
Exact Mass	332.07434670 g/mol
Topological Polar Surface Area (TPSA)	166.00 Å²
XlogP	-1.30
Atomic LogP (AlogP)	-1.63
H-Bond Acceptor	10
H-Bond Donor	6
Rotatable Bonds	3

Synonyms

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58511-73-2

[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl] 3,4,5-trihydroxybenzoate

1-O-Galloylglucose

DTXSID901029515

D-Glucose, 1-(3,4,5-trihydroxybenzoate)

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	+	0.6711	67.11%
Caco-2	-	0.8035	80.35%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6643	66.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7660	76.60%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9766	97.66%
P-glycoprotein inhibitior	-	0.8795	87.95%
P-glycoprotein substrate	-	0.9403	94.03%
CYP3A4 substrate	+	0.5123	51.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8548	85.48%
CYP3A4 inhibition	-	0.7596	75.96%
CYP2C9 inhibition	-	0.9552	95.52%
CYP2C19 inhibition	-	0.9006	90.06%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.6007	60.07%
CYP2C8 inhibition	+	0.4821	48.21%
CYP inhibitory promiscuity	-	0.5773	57.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9311	93.11%
Carcinogenicity (trinary)	Non-required	0.6765	67.65%
Eye corrosion	-	0.9349	93.49%
Eye irritation	-	0.6410	64.10%
Skin irritation	-	0.5460	54.60%
Skin corrosion	-	0.8958	89.58%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7060	70.60%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.6197	61.97%
skin sensitisation	-	0.8426	84.26%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.8773	87.73%
Acute Oral Toxicity (c)	III	0.7005	70.05%
Estrogen receptor binding	-	0.5812	58.12%
Androgen receptor binding	+	0.5237	52.37%
Thyroid receptor binding	+	0.5349	53.49%
Glucocorticoid receptor binding	-	0.5316	53.16%
Aromatase binding	-	0.6043	60.43%
PPAR gamma	-	0.6110	61.10%
Honey bee toxicity	-	0.9323	93.23%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.7567	75.67%

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	98.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.97%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.38%	99.17%
CHEMBL3194	P02766	Transthyretin	89.33%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.18%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.06%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.55%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.35%	83.00%
CHEMBL2581	P07339	Cathepsin D	86.95%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.38%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.53%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	84.85%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.20%	92.94%
CHEMBL4208	P20618	Proteasome component C5	80.73%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.60%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.13%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.07%	95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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