[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 4c39835f-218b-4f3d-b4e2-9dcb1e63af13
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
• InChI: InChI=1S/C35H46O21/c36-11-20-24(43)26(45)28(47)33(52-20)51-13-22-31(55-23(42)6-3-14-1-4-16(38)18(40)9-14)32(56-35-29(48)27(46)25(44)21(12-37)53-35)30(49)34(54-22)50-8-7-15-2-5-17(39)19(41)10-15/h1-6,9-10,20-22,24-41,43-49H,7-8,11-13H2
• InChI Key: LLFCZEOAXOOCOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₂₁
• Molecular Weight: 802.70 g/mol
• Exact Mass: 802.25315847 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -4.22
• H-Bond Acceptor: 21
• H-Bond Donor: 13
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7792	77.92%
Caco-2	-	0.9050	90.50%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.7114	71.14%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.8765	87.65%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7776	77.76%
P-glycoprotein inhibitior	-	0.4376	43.76%
P-glycoprotein substrate	-	0.7258	72.58%
CYP3A4 substrate	+	0.6442	64.42%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.9126	91.26%
CYP2C9 inhibition	-	0.7218	72.18%
CYP2C19 inhibition	-	0.8429	84.29%
CYP2D6 inhibition	-	0.8915	89.15%
CYP1A2 inhibition	-	0.9023	90.23%
CYP2C8 inhibition	+	0.7051	70.51%
CYP inhibitory promiscuity	-	0.7614	76.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6808	68.08%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9087	90.87%
Skin irritation	-	0.8373	83.73%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7337	73.37%
Micronuclear	-	0.6367	63.67%
Hepatotoxicity	-	0.9500	95.00%
skin sensitisation	-	0.8107	81.07%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.9133	91.33%
Acute Oral Toxicity (c)	III	0.6718	67.18%
Estrogen receptor binding	+	0.7748	77.48%
Androgen receptor binding	-	0.7399	73.99%
Thyroid receptor binding	-	0.4929	49.29%
Glucocorticoid receptor binding	-	0.5602	56.02%
Aromatase binding	+	0.5356	53.56%
PPAR gamma	+	0.7105	71.05%
Honey bee toxicity	-	0.6478	64.78%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7871	78.71%

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	99.75%	91.11%
CHEMBL3194	P02766	Transthyretin	94.97%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.88%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.41%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.26%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.07%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.85%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.94%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.38%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	90.06%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.47%	96.95%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.47%	96.37%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.42%	94.62%
CHEMBL2581	P07339	Cathepsin D	86.13%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.15%	80.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.72%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	81.40%	95.93%
CHEMBL4208	P20618	Proteasome component C5	80.65%	90.00%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 177240
• LOTUS: LTS0038744
• wikiData: Q105153473