[(2R,3S,4R,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[[(2R,3R,4R,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 9dde0db6-a2da-4167-b1c2-f624f01300ba
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3S,4R,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[[(2R,3R,4R,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C39H52O23/c40-13-38(53)15-57-36(32(38)50)56-12-25-30(61-26(46)6-3-17-1-4-20(42)22(44)9-17)19(27(47)35(60-25)55-8-7-18-2-5-21(43)23(45)10-18)11-24-31(28(48)29(49)34(52)59-24)62-37-33(51)39(54,14-41)16-58-37/h1-6,9-10,19,24-25,27-37,40-45,47-54H,7-8,11-16H2/b6-3+/t19-,24-,25-,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39-/m1/s1
• InChI Key: SAXAVBJEDNTTOS-VAEKSEKFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₂O₂₃
• Molecular Weight: 888.80 g/mol
• Exact Mass: 888.28993790 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -4.49
• H-Bond Acceptor: 23
• H-Bond Donor: 14
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5483	54.83%
Caco-2	-	0.8874	88.74%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7983	79.83%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8595	85.95%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8900	89.00%
P-glycoprotein inhibitior	+	0.6872	68.72%
P-glycoprotein substrate	+	0.5619	56.19%
CYP3A4 substrate	+	0.7140	71.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8656	86.56%
CYP3A4 inhibition	-	0.8649	86.49%
CYP2C9 inhibition	-	0.8401	84.01%
CYP2C19 inhibition	-	0.8194	81.94%
CYP2D6 inhibition	-	0.8693	86.93%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7811	78.11%
CYP inhibitory promiscuity	-	0.8559	85.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6078	60.78%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9061	90.61%
Skin irritation	-	0.8114	81.14%
Skin corrosion	-	0.9503	95.03%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7086	70.86%
Micronuclear	-	0.6926	69.26%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8143	81.43%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.9155	91.55%
Acute Oral Toxicity (c)	III	0.6229	62.29%
Estrogen receptor binding	+	0.7768	77.68%
Androgen receptor binding	+	0.5770	57.70%
Thyroid receptor binding	+	0.5338	53.38%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5893	58.93%
PPAR gamma	+	0.7414	74.14%
Honey bee toxicity	-	0.6127	61.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8574	85.74%

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	99.91%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.88%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.80%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.99%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.28%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.54%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	92.31%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.56%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.54%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.79%	94.62%
CHEMBL3194	P02766	Transthyretin	88.68%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.29%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.78%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.52%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.33%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.12%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.95%	92.62%
CHEMBL4581	P52732	Kinesin-like protein 1	84.83%	93.18%
CHEMBL4208	P20618	Proteasome component C5	84.59%	90.00%
CHEMBL2581	P07339	Cathepsin D	84.21%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.82%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.33%	99.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.79%	92.32%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.53%	93.81%
CHEMBL340	P08684	Cytochrome P450 3A4	82.31%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.76%	94.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.53%	91.03%

Plants that contains it

• Marrubium vulgare

Cross-Links

• PubChem: 163105925
• LOTUS: LTS0237923
• wikiData: Q105249187