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

Details

• Internal ID: d50e6b1d-31aa-4059-9460-4a5e153d82fe
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [2-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]cyclohexyl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C34H28O21/c35-14-1-10(2-15(36)24(14)43)31(48)52-22-9-23(53-32(49)11-3-16(37)25(44)17(38)4-11)29(54-33(50)12-5-18(39)26(45)19(40)6-12)30(28(22)47)55-34(51)13-7-20(41)27(46)21(42)8-13/h1-8,22-23,28-30,35-47H,9H2
• InChI Key: DDVDQUVDEFFEIR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₈O₂₁
• Molecular Weight: 772.60 g/mol
• Exact Mass: 772.11230790 g/mol
• Topological Polar Surface Area (TPSA): 368.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 21
• H-Bond Donor: 13
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8320	83.20%
Caco-2	-	0.8777	87.77%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7308	73.08%
OATP2B1 inhibitior	-	0.5686	56.86%
OATP1B1 inhibitior	+	0.7851	78.51%
OATP1B3 inhibitior	+	0.8569	85.69%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4834	48.34%
P-glycoprotein inhibitior	+	0.7175	71.75%
P-glycoprotein substrate	-	0.8947	89.47%
CYP3A4 substrate	-	0.5101	51.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7698	76.98%
CYP3A4 inhibition	-	0.9018	90.18%
CYP2C9 inhibition	-	0.9080	90.80%
CYP2C19 inhibition	-	0.9545	95.45%
CYP2D6 inhibition	-	0.9610	96.10%
CYP1A2 inhibition	-	0.8220	82.20%
CYP2C8 inhibition	-	0.7559	75.59%
CYP inhibitory promiscuity	-	0.9472	94.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8497	84.97%
Carcinogenicity (trinary)	Non-required	0.6676	66.76%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8480	84.80%
Skin irritation	-	0.6374	63.74%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8754	87.54%
Micronuclear	+	0.7901	79.01%
Hepatotoxicity	-	0.5449	54.49%
skin sensitisation	-	0.6006	60.06%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8794	87.94%
Acute Oral Toxicity (c)	III	0.7859	78.59%
Estrogen receptor binding	+	0.7930	79.30%
Androgen receptor binding	+	0.6823	68.23%
Thyroid receptor binding	-	0.5063	50.63%
Glucocorticoid receptor binding	+	0.5868	58.68%
Aromatase binding	-	0.6285	62.85%
PPAR gamma	+	0.6663	66.63%
Honey bee toxicity	-	0.8400	84.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9809	98.09%

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	98.30%	91.11%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	92.68%	97.53%
CHEMBL1951	P21397	Monoamine oxidase A	92.36%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.65%	96.09%
CHEMBL3194	P02766	Transthyretin	89.44%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.88%	97.21%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.78%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.66%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.13%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.01%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.53%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.68%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.56%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.26%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.87%	89.00%

Plants that contains it

• Quercus salicina

Cross-Links

• PubChem: 15593113
• LOTUS: LTS0236108
• wikiData: Q104976886