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

Details

• Internal ID: 913eac04-7ae7-4938-94e9-af68aa85f921
• 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,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
• InChI: InChI=1S/C57H72O33/c1-77-29-13-9-24(16-28(29)64)10-14-36(65)79-23-57(51(40(69)33(20-60)89-57)88-52(76)26-6-4-3-5-7-26)90-56-50(87-54-45(74)42(71)39(68)32(19-59)81-54)49(48(35(22-62)83-56)84-37(66)15-11-25-8-12-27(63)30(17-25)78-2)86-55-46(75)43(72)47(34(21-61)82-55)85-53-44(73)41(70)38(67)31(18-58)80-53/h3-17,31-35,38-51,53-56,58-64,67-75H,18-23H2,1-2H3/b14-10+,15-11+/t31-,32-,33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,49+,50-,51+,53+,54+,55+,56-,57+/m1/s1
• InChI Key: VKEASCJRSCDYCM-CIAPDQKKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₇₂O₃₃
• Molecular Weight: 1285.20 g/mol
• Exact Mass: 1284.3955847 g/mol
• Topological Polar Surface Area (TPSA): 504.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -6.10
• H-Bond Acceptor: 33
• H-Bond Donor: 16
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7932	79.32%
Caco-2	-	0.8638	86.38%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7226	72.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8358	83.58%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9444	94.44%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.5655	56.55%
CYP3A4 substrate	+	0.7032	70.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.7733	77.33%
CYP2C9 inhibition	-	0.8269	82.69%
CYP2C19 inhibition	-	0.7818	78.18%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.8862	88.62%
CYP2C8 inhibition	+	0.8675	86.75%
CYP inhibitory promiscuity	-	0.7325	73.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6680	66.80%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.8994	89.94%
Skin irritation	-	0.8527	85.27%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7416	74.16%
Micronuclear	-	0.5326	53.26%
Hepatotoxicity	-	0.8466	84.66%
skin sensitisation	-	0.8034	80.34%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8994	89.94%
Acute Oral Toxicity (c)	III	0.6640	66.40%
Estrogen receptor binding	+	0.7698	76.98%
Androgen receptor binding	+	0.7233	72.33%
Thyroid receptor binding	+	0.6070	60.70%
Glucocorticoid receptor binding	+	0.6718	67.18%
Aromatase binding	+	0.5338	53.38%
PPAR gamma	+	0.7715	77.15%
Honey bee toxicity	-	0.6515	65.15%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9363	93.63%

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	99.19%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.04%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.89%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	97.69%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.01%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.38%	89.00%
CHEMBL3194	P02766	Transthyretin	91.20%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.29%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.34%	83.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.93%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	87.52%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.66%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.07%	98.95%
CHEMBL5028	O14672	ADAM10	84.86%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.39%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.74%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	82.12%	91.19%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.48%	80.78%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.46%	97.33%

Plants that contains it

• Polygala senega

Cross-Links

• PubChem: 163190014
• LOTUS: LTS0024759
• wikiData: Q105287697