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

Details

• Internal ID: 910228b3-e19a-4054-810a-86469f657c39
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(CO4)(CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(CO4)(CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O
• InChI: InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)32(51-16)49-13-23-29(53-24(40)8-5-17-4-7-20(38)22(12-17)47-2)30(54-34-31(45)35(46,14-36)15-50-34)28(44)33(52-23)48-10-9-18-3-6-19(37)21(39)11-18/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3
• InChI Key: NCXJQFUHMLGTIE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₉
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.26332923 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -2.25
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5441	54.41%
Caco-2	-	0.8982	89.82%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.7520	75.20%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6499	64.99%
P-glycoprotein inhibitior	+	0.6148	61.48%
P-glycoprotein substrate	+	0.6448	64.48%
CYP3A4 substrate	+	0.7122	71.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8648	86.48%
CYP3A4 inhibition	-	0.8602	86.02%
CYP2C9 inhibition	-	0.8289	82.89%
CYP2C19 inhibition	-	0.8554	85.54%
CYP2D6 inhibition	-	0.8892	88.92%
CYP1A2 inhibition	-	0.8693	86.93%
CYP2C8 inhibition	+	0.8146	81.46%
CYP inhibitory promiscuity	-	0.7631	76.31%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5945	59.45%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9202	92.02%
Skin irritation	-	0.8060	80.60%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6785	67.85%
Micronuclear	-	0.6167	61.67%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8233	82.33%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.9470	94.70%
Acute Oral Toxicity (c)	III	0.6642	66.42%
Estrogen receptor binding	+	0.8041	80.41%
Androgen receptor binding	-	0.5825	58.25%
Thyroid receptor binding	+	0.5314	53.14%
Glucocorticoid receptor binding	+	0.6554	65.54%
Aromatase binding	+	0.5713	57.13%
PPAR gamma	+	0.7276	72.76%
Honey bee toxicity	-	0.6625	66.25%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.6995	69.95%

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	99.88%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.51%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.12%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.80%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.59%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.44%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.21%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	91.26%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.05%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.44%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.89%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.06%	92.94%
CHEMBL4208	P20618	Proteasome component C5	88.65%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.40%	97.09%
CHEMBL3194	P02766	Transthyretin	88.04%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.40%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.35%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.35%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.18%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	84.05%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.69%	92.62%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.59%	91.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.20%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.79%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.48%	94.33%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.45%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	82.41%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	80.80%	93.18%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.41%	96.90%

Plants that contains it

• Pedicularis striata

Cross-Links

• PubChem: 162865582
• LOTUS: LTS0065013
• wikiData: Q105177431