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

Details

• Internal ID: 363d0ef1-11af-4bc9-9e4e-60fb56aa386f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4-hydroxy-5-(hydroxymethyl)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)O)CO)OC(=O)C=CC7=CC=C(C=C7)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)O)CO)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O
• InChI: InChI=1S/C51H60O28/c1-23(55)69-21-33-37(62)40(65)42(67)49(73-33)75-44-43(74-35(60)16-10-24-7-12-27(56)13-8-24)32(20-54)72-50(45(44)76-48-41(66)39(64)36(61)30(18-52)71-48)79-51(22-70-34(59)15-11-25-9-14-28(57)29(58)17-25)46(38(63)31(19-53)78-51)77-47(68)26-5-3-2-4-6-26/h2-17,30-33,36-46,48-50,52-54,56-58,61-67H,18-22H2,1H3/b15-11+,16-10+/t30-,31-,32-,33-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46+,48+,49+,50-,51+/m1/s1
• InChI Key: MILFPNNQRHTAOJ-QUDWTIEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₆₀O₂₈
• Molecular Weight: 1121.00 g/mol
• Exact Mass: 1120.32711125 g/mol
• Topological Polar Surface Area (TPSA): 433.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -3.67
• H-Bond Acceptor: 28
• H-Bond Donor: 13
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6878	68.78%
Caco-2	-	0.8733	87.33%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.9143	91.43%
Subcellular localzation	Mitochondria	0.7906	79.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8196	81.96%
OATP1B3 inhibitior	+	0.9547	95.47%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8118	81.18%
P-glycoprotein inhibitior	+	0.7310	73.10%
P-glycoprotein substrate	+	0.5400	54.00%
CYP3A4 substrate	+	0.7066	70.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8765	87.65%
CYP3A4 inhibition	-	0.8615	86.15%
CYP2C9 inhibition	-	0.8407	84.07%
CYP2C19 inhibition	-	0.8129	81.29%
CYP2D6 inhibition	-	0.9249	92.49%
CYP1A2 inhibition	-	0.8613	86.13%
CYP2C8 inhibition	+	0.8685	86.85%
CYP inhibitory promiscuity	-	0.7438	74.38%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6802	68.02%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9031	90.31%
Skin irritation	-	0.8334	83.34%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7325	73.25%
Micronuclear	-	0.6026	60.26%
Hepatotoxicity	-	0.8716	87.16%
skin sensitisation	-	0.8336	83.36%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7214	72.14%
Acute Oral Toxicity (c)	III	0.6461	64.61%
Estrogen receptor binding	+	0.7995	79.95%
Androgen receptor binding	+	0.7121	71.21%
Thyroid receptor binding	+	0.5473	54.73%
Glucocorticoid receptor binding	+	0.6072	60.72%
Aromatase binding	+	0.5583	55.83%
PPAR gamma	+	0.7601	76.01%
Honey bee toxicity	-	0.6505	65.05%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9784	97.84%

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	99.47%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.27%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.93%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.44%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.25%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.13%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.58%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.03%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.71%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.19%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.80%	95.56%
CHEMBL3194	P02766	Transthyretin	86.99%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	86.39%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.63%	95.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.29%	89.44%
CHEMBL226	P30542	Adenosine A1 receptor	85.14%	95.93%
CHEMBL4208	P20618	Proteasome component C5	84.83%	90.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.80%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	82.76%	92.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.66%	89.67%
CHEMBL5028	O14672	ADAM10	82.17%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.75%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.49%	94.80%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.49%	91.71%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.54%	88.00%

Plants that contains it

• Polygala wattersii

Cross-Links

• PubChem: 10820064
• LOTUS: LTS0038431
• wikiData: Q105165059