(2,3,4,6-Tetrahydroxycyclohexyl) 3,4,5-trihydroxybenzoate

Details

• Internal ID: 0377b962-f44d-4fb5-8aeb-18dfab16d493
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters
• IUPAC Name: (2,3,4,6-tetrahydroxycyclohexyl) 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C13H16O9/c14-5-1-4(2-6(15)9(5)18)13(21)22-12-8(17)3-7(16)10(19)11(12)20/h1-2,7-8,10-12,14-20H,3H2
• InChI Key: PFGHAFWDJYCGGF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₉
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.07943208 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.82
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8409	84.09%
Caco-2	-	0.8990	89.90%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6797	67.97%
OATP2B1 inhibitior	-	0.7162	71.62%
OATP1B1 inhibitior	+	0.7832	78.32%
OATP1B3 inhibitior	+	0.9038	90.38%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9847	98.47%
P-glycoprotein inhibitior	-	0.9387	93.87%
P-glycoprotein substrate	-	0.8914	89.14%
CYP3A4 substrate	-	0.5172	51.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7830	78.30%
CYP3A4 inhibition	-	0.8813	88.13%
CYP2C9 inhibition	-	0.9361	93.61%
CYP2C19 inhibition	-	0.9515	95.15%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.7898	78.98%
CYP2C8 inhibition	-	0.7772	77.72%
CYP inhibitory promiscuity	-	0.9179	91.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6505	65.05%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.6315	63.15%
Skin irritation	+	0.5275	52.75%
Skin corrosion	-	0.9045	90.45%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5980	59.80%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.5426	54.26%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.9169	91.69%
Acute Oral Toxicity (c)	III	0.8077	80.77%
Estrogen receptor binding	+	0.5822	58.22%
Androgen receptor binding	+	0.5846	58.46%
Thyroid receptor binding	+	0.5183	51.83%
Glucocorticoid receptor binding	+	0.5518	55.18%
Aromatase binding	-	0.6219	62.19%
PPAR gamma	-	0.5214	52.14%
Honey bee toxicity	-	0.8566	85.66%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9149	91.49%

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	98.71%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.60%	91.49%
CHEMBL3194	P02766	Transthyretin	92.17%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.81%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.52%	95.64%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	86.65%	97.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.44%	97.09%
CHEMBL4208	P20618	Proteasome component C5	86.42%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.62%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.15%	83.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.31%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.24%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.00%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.90%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.11%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.06%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.00%	100.00%

Plants that contains it

• Quercus salicina

Cross-Links

• PubChem: 162977516
• LOTUS: LTS0179003
• wikiData: Q105207725