[2-[4-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl] benzoate

Details

• Internal ID: 3ce3db49-cdeb-4486-8c8f-fe5eb308ec2e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [2-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl] benzoate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)CO)OC(=O)C=CC7=CC=C(C=C7)O)O)O)O
• SMILES (Isomeric): CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)CO)OC(=O)C=CC7=CC=C(C=C7)O)O)O)O
• InChI: InChI=1S/C51H60O27/c1-24(55)68-22-33-37(61)40(64)42(66)49(72-33)74-44-43(73-35(59)18-12-26-9-15-29(57)16-10-26)32(21-54)71-50(45(44)75-48-41(65)39(63)36(60)30(19-52)70-48)78-51(23-69-34(58)17-11-25-7-13-28(56)14-8-25)46(38(62)31(20-53)77-51)76-47(67)27-5-3-2-4-6-27/h2-18,30-33,36-46,48-50,52-54,56-57,60-66H,19-23H2,1H3
• InChI Key: REEHLPRAHRYJDD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₆₀O₂₇
• Molecular Weight: 1105.00 g/mol
• Exact Mass: 1104.33219663 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -3.37
• H-Bond Acceptor: 27
• H-Bond Donor: 12
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7343	73.43%
Caco-2	-	0.8743	87.43%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.9143	91.43%
Subcellular localzation	Mitochondria	0.8133	81.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8050	80.50%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8325	83.25%
P-glycoprotein inhibitior	+	0.7296	72.96%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7009	70.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.9013	90.13%
CYP2C9 inhibition	-	0.8821	88.21%
CYP2C19 inhibition	-	0.8649	86.49%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	+	0.8557	85.57%
CYP inhibitory promiscuity	-	0.7754	77.54%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6535	65.35%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.8314	83.14%
Skin corrosion	-	0.9513	95.13%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7631	76.31%
Micronuclear	-	0.6226	62.26%
Hepatotoxicity	-	0.8591	85.91%
skin sensitisation	-	0.8599	85.99%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5793	57.93%
Acute Oral Toxicity (c)	III	0.6388	63.88%
Estrogen receptor binding	+	0.8089	80.89%
Androgen receptor binding	+	0.7262	72.62%
Thyroid receptor binding	+	0.5381	53.81%
Glucocorticoid receptor binding	+	0.6114	61.14%
Aromatase binding	+	0.5435	54.35%
PPAR gamma	+	0.7534	75.34%
Honey bee toxicity	-	0.6514	65.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.9721	97.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.33%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.74%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.23%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.92%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.45%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.35%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.23%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.40%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.10%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.24%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.34%	95.56%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.16%	89.44%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.70%	83.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.19%	89.67%
CHEMBL221	P23219	Cyclooxygenase-1	83.96%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.65%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	83.59%	95.93%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.17%	95.50%
CHEMBL5028	O14672	ADAM10	82.87%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.09%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.96%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.53%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.08%	97.09%

Plants that contains it

• Polygala fallax
• Polygala wattersii

Cross-Links

• PubChem: 163032447
• LOTUS: LTS0248306
• wikiData: Q105234692