[3,4,5-Trihydroxy-6-[[5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate

Details

• Internal ID: 15a3bc6a-93ff-48b2-9de5-d9b5dc0c4d64
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [3,4,5-trihydroxy-6-[[5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
• InChI: InChI=1S/C29H30O14/c30-12-29-19-17(23(24(29)43-29)41-26(37)14-3-7-16(32)8-4-14)9-10-38-27(19)42-28-22(35)21(34)20(33)18(40-28)11-39-25(36)13-1-5-15(31)6-2-13/h1-10,17-24,27-28,30-35H,11-12H2
• InChI Key: ZWTYXFQSLOFTCY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₀O₁₄
• Molecular Weight: 602.50 g/mol
• Exact Mass: 602.16355563 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.45
• H-Bond Acceptor: 14
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

• 355143-38-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5317	53.17%
Caco-2	-	0.8960	89.60%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5818	58.18%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.7489	74.89%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6639	66.39%
P-glycoprotein inhibitior	+	0.5915	59.15%
P-glycoprotein substrate	-	0.6444	64.44%
CYP3A4 substrate	+	0.6734	67.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.8903	89.03%
CYP2C9 inhibition	-	0.8870	88.70%
CYP2C19 inhibition	-	0.7919	79.19%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.9022	90.22%
CYP2C8 inhibition	+	0.7150	71.50%
CYP inhibitory promiscuity	-	0.8354	83.54%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5536	55.36%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9088	90.88%
Skin irritation	-	0.7859	78.59%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4313	43.13%
Micronuclear	+	0.5633	56.33%
Hepatotoxicity	-	0.7449	74.49%
skin sensitisation	-	0.8064	80.64%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6269	62.69%
Acute Oral Toxicity (c)	III	0.4361	43.61%
Estrogen receptor binding	+	0.7814	78.14%
Androgen receptor binding	+	0.6273	62.73%
Thyroid receptor binding	+	0.5523	55.23%
Glucocorticoid receptor binding	+	0.6532	65.32%
Aromatase binding	+	0.6111	61.11%
PPAR gamma	+	0.7237	72.37%
Honey bee toxicity	-	0.7831	78.31%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6750	67.50%
Fish aquatic toxicity	+	0.9028	90.28%

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	96.29%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.26%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.44%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.88%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.84%	83.57%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.24%	94.97%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.90%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.73%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.97%	99.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.67%	94.23%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.19%	89.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.15%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.95%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.33%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.01%	95.83%
CHEMBL226	P30542	Adenosine A1 receptor	84.67%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	84.51%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.00%	96.21%
CHEMBL3194	P02766	Transthyretin	83.34%	90.71%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	82.71%	93.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.60%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.01%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.77%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.39%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.35%	96.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.33%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.32%	96.90%

Plants that contains it

• Catalpa ovata

Cross-Links

• PubChem: 85237105
• LOTUS: LTS0018948
• wikiData: Q105385229