[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 38e716a1-8c7d-4300-b1ec-13670f0d6d64
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[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]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C43H54O23/c1-19-35(59-20(2)45)37(60-21(3)46)40(62-23(5)48)43(58-19)66-38-36(65-31(52)13-9-24-6-10-26(49)11-7-24)30(18-57-41-34(55)33(54)32(53)29(17-44)63-41)64-42(39(38)61-22(4)47)56-15-14-25-8-12-27(50)28(51)16-25/h6-13,16,19,29-30,32-44,49-51,53-55H,14-15,17-18H2,1-5H3/b13-9+/t19-,29+,30+,32+,33-,34+,35-,36+,37+,38-,39+,40+,41+,42+,43-/m0/s1
• InChI Key: RXNLEZWNLDZDHM-FIYYNOMDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₄O₂₃
• Molecular Weight: 938.90 g/mol
• Exact Mass: 938.30558797 g/mol
• Topological Polar Surface Area (TPSA): 329.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.61
• H-Bond Acceptor: 23
• H-Bond Donor: 7
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8177	81.77%
Caco-2	-	0.8737	87.37%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.7283	72.83%
OATP2B1 inhibitior	-	0.7187	71.87%
OATP1B1 inhibitior	+	0.8377	83.77%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8685	86.85%
P-glycoprotein inhibitior	+	0.7444	74.44%
P-glycoprotein substrate	+	0.5127	51.27%
CYP3A4 substrate	+	0.6939	69.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8729	87.29%
CYP3A4 inhibition	-	0.8579	85.79%
CYP2C9 inhibition	-	0.7625	76.25%
CYP2C19 inhibition	-	0.9052	90.52%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	-	0.8651	86.51%
CYP2C8 inhibition	+	0.7833	78.33%
CYP inhibitory promiscuity	-	0.8548	85.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6944	69.44%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9088	90.88%
Skin irritation	-	0.8589	85.89%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6781	67.81%
Micronuclear	-	0.6767	67.67%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.8781	87.81%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7801	78.01%
Acute Oral Toxicity (c)	III	0.7592	75.92%
Estrogen receptor binding	+	0.8185	81.85%
Androgen receptor binding	-	0.5323	53.23%
Thyroid receptor binding	+	0.5511	55.11%
Glucocorticoid receptor binding	+	0.6893	68.93%
Aromatase binding	+	0.5803	58.03%
PPAR gamma	+	0.7752	77.52%
Honey bee toxicity	-	0.6334	63.34%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8812	88.12%

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	99.63%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.47%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.99%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.89%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.76%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	94.59%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.39%	96.00%
CHEMBL3194	P02766	Transthyretin	92.29%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	91.61%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.37%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.74%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	89.58%	95.93%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.51%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.78%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.57%	96.95%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.39%	85.00%
CHEMBL4208	P20618	Proteasome component C5	85.26%	90.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.31%	96.37%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.96%	80.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.04%	97.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21637832
• LOTUS: LTS0090795
• wikiData: Q105247174