[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

Details

• Internal ID: 251985de-9be9-45c3-80cb-d635a5ed0f77
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]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)COC(=O)C)OC(=O)C)O)OC7C(C(C(C(O7)CO)O)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)C)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
• InChI: InChI=1S/C52H68O32/c1-21(56)71-18-30-35(63)43(79-48-39(67)37(65)33(61)27(15-53)75-48)41(69)50(77-30)80-44-42(74-23(3)58)31(19-72-22(2)57)78-51(45(44)81-49-40(68)38(66)34(62)28(16-54)76-49)84-52(20-73-32(60)14-11-24-9-12-26(59)13-10-24)46(36(64)29(17-55)83-52)82-47(70)25-7-5-4-6-8-25/h4-14,27-31,33-46,48-51,53-55,59,61-69H,15-20H2,1-3H3/b14-11+/t27-,28-,29-,30-,31-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,48-,49+,50-,51-,52+/m1/s1
• InChI Key: AOKFVZWXVQTQOP-HQYHVVIXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₆₈O₃₂
• Molecular Weight: 1205.10 g/mol
• Exact Mass: 1204.3693700 g/mol
• Topological Polar Surface Area (TPSA): 478.00 Ų
• XlogP: -4.10
• Atomic LogP (AlogP): -6.38
• H-Bond Acceptor: 32
• H-Bond Donor: 13
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7152	71.52%
Caco-2	-	0.8682	86.82%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.9143	91.43%
Subcellular localzation	Mitochondria	0.7883	78.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8044	80.44%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8002	80.02%
P-glycoprotein inhibitior	+	0.7413	74.13%
P-glycoprotein substrate	+	0.5376	53.76%
CYP3A4 substrate	+	0.7064	70.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.8472	84.72%
CYP2C9 inhibition	-	0.8943	89.43%
CYP2C19 inhibition	-	0.9008	90.08%
CYP2D6 inhibition	-	0.9359	93.59%
CYP1A2 inhibition	-	0.8990	89.90%
CYP2C8 inhibition	+	0.8572	85.72%
CYP inhibitory promiscuity	-	0.7794	77.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6698	66.98%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9008	90.08%
Skin irritation	-	0.8293	82.93%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6940	69.40%
Micronuclear	-	0.6026	60.26%
Hepatotoxicity	-	0.8216	82.16%
skin sensitisation	-	0.8626	86.26%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5383	53.83%
Acute Oral Toxicity (c)	III	0.6006	60.06%
Estrogen receptor binding	+	0.8013	80.13%
Androgen receptor binding	+	0.7394	73.94%
Thyroid receptor binding	+	0.6147	61.47%
Glucocorticoid receptor binding	+	0.7448	74.48%
Aromatase binding	+	0.5376	53.76%
PPAR gamma	+	0.7863	78.63%
Honey bee toxicity	-	0.6535	65.35%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9768	97.68%

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	98.97%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.33%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.76%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.20%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.83%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.19%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.99%	94.62%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.65%	89.67%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	88.97%	89.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.75%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.72%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.21%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.04%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	87.00%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.46%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.35%	99.23%
CHEMBL5028	O14672	ADAM10	82.58%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.42%	92.50%
CHEMBL4208	P20618	Proteasome component C5	82.12%	90.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.31%	95.83%
CHEMBL340	P08684	Cytochrome P450 3A4	80.23%	91.19%

Plants that contains it

• Polygala amarella
• Polygala sibirica
• Polygala tenuifolia

Cross-Links

• PubChem: 6326147
• NPASS: NPC20206
• LOTUS: LTS0097245
• wikiData: Q104915742