[5-[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: f4b33657-5b32-42fa-8420-fd96027fd5a6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)OCCC5=CC(=C(C=C5)O)O)COC(=O)C=CC6=CC(=C(C(=C6)OC)O)OC)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)OCCC5=CC(=C(C=C5)O)O)COC(=O)C=CC6=CC(=C(C(=C6)OC)O)OC)O)O)O)O
• InChI: InChI=1S/C46H56O23/c1-22-35(52)38(55)39(56)43(66-22)68-40-37(54)32(19-63-33(50)12-8-25-17-30(60-3)36(53)31(18-25)61-4)67-44(62-14-13-24-5-9-26(47)28(49)15-24)41(40)69-45-42(57)46(58,21-65-45)20-64-34(51)11-7-23-6-10-27(48)29(16-23)59-2/h5-12,15-18,22,32,35,37-45,47-49,52-58H,13-14,19-21H2,1-4H3
• InChI Key: SNNPQJQGPWLOBP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₅₆O₂₃
• Molecular Weight: 976.90 g/mol
• Exact Mass: 976.32123803 g/mol
• Topological Polar Surface Area (TPSA): 338.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.26
• H-Bond Acceptor: 23
• H-Bond Donor: 10
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5776	57.76%
Caco-2	-	0.8688	86.88%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7248	72.48%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8535	85.35%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9140	91.40%
P-glycoprotein inhibitior	+	0.7393	73.93%
P-glycoprotein substrate	+	0.6939	69.39%
CYP3A4 substrate	+	0.7184	71.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.8716	87.16%
CYP2C9 inhibition	-	0.7766	77.66%
CYP2C19 inhibition	-	0.8463	84.63%
CYP2D6 inhibition	-	0.9147	91.47%
CYP1A2 inhibition	-	0.8596	85.96%
CYP2C8 inhibition	+	0.8437	84.37%
CYP inhibitory promiscuity	-	0.8416	84.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5358	53.58%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9033	90.33%
Skin irritation	-	0.8172	81.72%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6527	65.27%
Micronuclear	-	0.6167	61.67%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8406	84.06%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.9792	97.92%
Acute Oral Toxicity (c)	III	0.6012	60.12%
Estrogen receptor binding	+	0.8110	81.10%
Androgen receptor binding	+	0.6173	61.73%
Thyroid receptor binding	+	0.5772	57.72%
Glucocorticoid receptor binding	+	0.6886	68.86%
Aromatase binding	+	0.6087	60.87%
PPAR gamma	+	0.7608	76.08%
Honey bee toxicity	-	0.6655	66.55%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8648	86.48%

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	99.86%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.62%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.80%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.48%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.03%	95.17%
CHEMBL1951	P21397	Monoamine oxidase A	94.50%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL3194	P02766	Transthyretin	91.35%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.55%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.12%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.34%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.60%	80.78%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.56%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.52%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.01%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.88%	95.89%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.37%	92.68%
CHEMBL4208	P20618	Proteasome component C5	85.19%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.03%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.14%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.03%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.98%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.56%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	80.10%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	80.09%	95.93%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 163028870
• LOTUS: LTS0010795
• wikiData: Q105256581