[2,3,4,5-Tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: bd374e54-0fc7-4673-96ce-358bbaa2608b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [2,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C41H32O25/c42-17-1-12(2-18(43)29(17)52)37(57)62-27-11-28(63-38(58)13-3-19(44)30(53)20(45)4-13)35(65-40(60)15-7-23(48)32(55)24(49)8-15)36(66-41(61)16-9-25(50)33(56)26(51)10-16)34(27)64-39(59)14-5-21(46)31(54)22(47)6-14/h1-10,27-28,34-36,42-56H,11H2
• InChI Key: KLGMMKCGSUTECD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₃₂O₂₅
• Molecular Weight: 924.70 g/mol
• Exact Mass: 924.12326650 g/mol
• Topological Polar Surface Area (TPSA): 435.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.10
• H-Bond Acceptor: 25
• H-Bond Donor: 15
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8316	83.16%
Caco-2	-	0.8657	86.57%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7576	75.76%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.7545	75.45%
OATP1B3 inhibitior	+	0.8799	87.99%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5894	58.94%
P-glycoprotein inhibitior	+	0.7473	74.73%
P-glycoprotein substrate	-	0.9390	93.90%
CYP3A4 substrate	-	0.5475	54.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7867	78.67%
CYP3A4 inhibition	-	0.8439	84.39%
CYP2C9 inhibition	-	0.7764	77.64%
CYP2C19 inhibition	-	0.9379	93.79%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.7539	75.39%
CYP2C8 inhibition	-	0.7844	78.44%
CYP inhibitory promiscuity	-	0.9027	90.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8297	82.97%
Carcinogenicity (trinary)	Non-required	0.6704	67.04%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.8373	83.73%
Skin irritation	-	0.6316	63.16%
Skin corrosion	-	0.9153	91.53%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8946	89.46%
Micronuclear	+	0.7901	79.01%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	-	0.5797	57.97%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8663	86.63%
Acute Oral Toxicity (c)	III	0.8102	81.02%
Estrogen receptor binding	+	0.8036	80.36%
Androgen receptor binding	+	0.7113	71.13%
Thyroid receptor binding	+	0.5193	51.93%
Glucocorticoid receptor binding	+	0.6110	61.10%
Aromatase binding	-	0.5755	57.55%
PPAR gamma	+	0.6985	69.85%
Honey bee toxicity	-	0.8850	88.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9798	97.98%

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	97.88%	91.11%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	91.95%	97.53%
CHEMBL3194	P02766	Transthyretin	89.20%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.28%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.80%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.94%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.93%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.98%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.63%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.65%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.75%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.59%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.43%	97.21%

Plants that contains it

• Quercus salicina

Cross-Links

• PubChem: 162936657
• LOTUS: LTS0047247
• wikiData: Q105142603