2-[4-[3,4-Dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: df1a1fbe-711c-4e2b-af15-4cf18e5f5980
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyphenyl]ethyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C35H46O19/c1-14-24(40)26(42)29(45)33(50-14)49-13-22-25(41)27(43)30(46)35(53-22)54-32-15(2)51-34(31(47)28(32)44)52-21-7-4-17(12-20(21)38)9-10-48-23(39)8-5-16-3-6-18(36)19(37)11-16/h3-8,11-12,14-15,22,24-38,40-47H,9-10,13H2,1-2H3
• InChI Key: VMOZDAZMZLYVSG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₉
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.26332923 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -2.52
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7345	73.45%
Caco-2	-	0.8794	87.94%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.8156	81.56%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8903	89.03%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6598	65.98%
P-glycoprotein inhibitior	+	0.6704	67.04%
P-glycoprotein substrate	+	0.5071	50.71%
CYP3A4 substrate	+	0.6657	66.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.8954	89.54%
CYP2C9 inhibition	-	0.7333	73.33%
CYP2C19 inhibition	-	0.8366	83.66%
CYP2D6 inhibition	-	0.8978	89.78%
CYP1A2 inhibition	-	0.8139	81.39%
CYP2C8 inhibition	+	0.7393	73.93%
CYP inhibitory promiscuity	-	0.6746	67.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6820	68.20%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9109	91.09%
Skin irritation	-	0.8496	84.96%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6945	69.45%
Micronuclear	-	0.6467	64.67%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.8448	84.48%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.9488	94.88%
Acute Oral Toxicity (c)	III	0.7969	79.69%
Estrogen receptor binding	+	0.7611	76.11%
Androgen receptor binding	-	0.5639	56.39%
Thyroid receptor binding	+	0.5217	52.17%
Glucocorticoid receptor binding	+	0.6548	65.48%
Aromatase binding	+	0.5757	57.57%
PPAR gamma	+	0.7067	70.67%
Honey bee toxicity	-	0.6945	69.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9032	90.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.57%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.90%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.61%	86.33%
CHEMBL3194	P02766	Transthyretin	96.16%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.20%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.03%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.05%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	91.31%	80.78%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.35%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	89.06%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	87.86%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.08%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.03%	96.90%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.38%	97.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.88%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.74%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.71%	96.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.58%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.37%	90.71%

Plants that contains it

• Teucrium japonicum

Cross-Links

• PubChem: 162882926
• LOTUS: LTS0274122
• wikiData: Q105289134