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

Details

• Internal ID: 502878f9-87dc-4b04-92fa-75fd08cb0ad7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2R,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-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-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2(C(C(C(O2)CO)O)OC(=O)C3=CC=CC=C3)OC4C(C(C(C(O4)CO)OC(=O)C=CC5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC(=O)/C=C/C5=CC=C(C=C5)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
• InChI: InChI=1S/C56H70O32/c1-76-29-17-25(9-14-28(29)63)11-15-35(64)77-23-56(50(39(68)32(20-59)87-56)86-51(75)26-5-3-2-4-6-26)88-55-49(85-53-44(73)41(70)38(67)31(19-58)79-53)48(47(34(22-61)81-55)82-36(65)16-10-24-7-12-27(62)13-8-24)84-54-45(74)42(71)46(33(21-60)80-54)83-52-43(72)40(69)37(66)30(18-57)78-52/h2-17,30-34,37-50,52-55,57-63,66-74H,18-23H2,1H3/b15-11+,16-10+/t30-,31-,32-,33-,34-,37-,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+,49-,50+,52+,53+,54-,55-,56+/m1/s1
• InChI Key: XKJTWCSAAJKJKE-SXCREAKNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₇₀O₃₂
• Molecular Weight: 1255.10 g/mol
• Exact Mass: 1254.3850200 g/mol
• Topological Polar Surface Area (TPSA): 495.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -6.11
• H-Bond Acceptor: 32
• H-Bond Donor: 16
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7896	78.96%
Caco-2	-	0.8663	86.63%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.9143	91.43%
Subcellular localzation	Mitochondria	0.7330	73.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8252	82.52%
OATP1B3 inhibitior	+	0.9647	96.47%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9152	91.52%
P-glycoprotein inhibitior	+	0.7401	74.01%
P-glycoprotein substrate	+	0.5648	56.48%
CYP3A4 substrate	+	0.7082	70.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.8175	81.75%
CYP2C9 inhibition	-	0.8078	80.78%
CYP2C19 inhibition	-	0.7609	76.09%
CYP2D6 inhibition	-	0.9190	91.90%
CYP1A2 inhibition	-	0.8842	88.42%
CYP2C8 inhibition	+	0.8865	88.65%
CYP inhibitory promiscuity	-	0.7424	74.24%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6241	62.41%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9001	90.01%
Skin irritation	-	0.8494	84.94%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7489	74.89%
Micronuclear	-	0.5426	54.26%
Hepatotoxicity	-	0.8591	85.91%
skin sensitisation	-	0.8167	81.67%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8655	86.55%
Acute Oral Toxicity (c)	III	0.6819	68.19%
Estrogen receptor binding	+	0.7641	76.41%
Androgen receptor binding	+	0.7305	73.05%
Thyroid receptor binding	+	0.6015	60.15%
Glucocorticoid receptor binding	+	0.6453	64.53%
Aromatase binding	+	0.5184	51.84%
PPAR gamma	+	0.7568	75.68%
Honey bee toxicity	-	0.6326	63.26%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	+	0.9224	92.24%

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	99.26%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.17%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.29%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.71%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.30%	85.14%
CHEMBL3194	P02766	Transthyretin	92.94%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.55%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.61%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.55%	95.50%
CHEMBL4208	P20618	Proteasome component C5	87.27%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.24%	91.49%
CHEMBL2581	P07339	Cathepsin D	86.18%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.94%	94.73%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.85%	89.44%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.28%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.86%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	84.80%	91.19%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.77%	91.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.24%	89.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.40%	83.00%
CHEMBL5028	O14672	ADAM10	81.22%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.90%	92.50%

Plants that contains it

• Polygala senega

Cross-Links

• PubChem: 6326006
• NPASS: NPC145215
• LOTUS: LTS0098335
• wikiData: Q105329509