[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 0fa201c1-e6ec-403a-a44f-620985279a1d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C41H56O25/c1-57-22-11-16(3-6-19(22)45)4-7-26(48)64-35-25(15-60-38-33(55)30(52)28(50)23(12-42)61-38)63-41(58-9-8-17-2-5-18(44)20(46)10-17)37(66-39-32(54)27(49)21(47)14-59-39)36(35)65-40-34(56)31(53)29(51)24(13-43)62-40/h2-7,10-11,21,23-25,27-47,49-56H,8-9,12-15H2,1H3
• InChI Key: CDGHLDFEVNYLLG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₆O₂₅
• Molecular Weight: 948.90 g/mol
• Exact Mass: 948.31106727 g/mol
• Topological Polar Surface Area (TPSA): 393.00 Ų
• XlogP: -3.80
• Atomic LogP (AlogP): -5.45
• H-Bond Acceptor: 25
• H-Bond Donor: 14
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7127	71.27%
Caco-2	-	0.8900	89.00%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6659	66.59%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8542	85.42%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8471	84.71%
P-glycoprotein inhibitior	+	0.6473	64.73%
P-glycoprotein substrate	+	0.5571	55.71%
CYP3A4 substrate	+	0.6977	69.77%
CYP2C9 substrate	-	0.8023	80.23%
CYP2D6 substrate	-	0.8521	85.21%
CYP3A4 inhibition	-	0.9175	91.75%
CYP2C9 inhibition	-	0.8681	86.81%
CYP2C19 inhibition	-	0.9075	90.75%
CYP2D6 inhibition	-	0.8956	89.56%
CYP1A2 inhibition	-	0.8992	89.92%
CYP2C8 inhibition	+	0.7871	78.71%
CYP inhibitory promiscuity	-	0.8662	86.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6754	67.54%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9119	91.19%
Skin irritation	-	0.8182	81.82%
Skin corrosion	-	0.9510	95.10%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7652	76.52%
Micronuclear	-	0.6367	63.67%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.8527	85.27%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.9702	97.02%
Acute Oral Toxicity (c)	III	0.7995	79.95%
Estrogen receptor binding	+	0.7952	79.52%
Androgen receptor binding	-	0.6236	62.36%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4775	47.75%
Aromatase binding	+	0.5345	53.45%
PPAR gamma	+	0.7314	73.14%
Honey bee toxicity	-	0.6832	68.32%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.4350	43.50%

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	99.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.55%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.21%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.94%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.10%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.33%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.27%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.62%	86.92%
CHEMBL3194	P02766	Transthyretin	91.52%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.81%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.87%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.01%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	87.90%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.69%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.95%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.73%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	84.25%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	84.08%	91.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.04%	95.50%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.73%	80.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.42%	95.89%

Plants that contains it

• Veronica thomsonii

Cross-Links

• PubChem: 75148980
• LOTUS: LTS0031811
• wikiData: Q104954416