[4,5-Bis[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 0b80b685-ef2f-44b3-9018-49b9c722c591
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4,5-bis[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(CO)O)O)OCCC4=CC(=C(C=C4)O)O)CO)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)(CO)O
• SMILES (Isomeric): C1C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(CO)O)O)OCCC4=CC(=C(C=C4)O)O)CO)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)(CO)O
• InChI: InChI=1S/C33H42O19/c34-11-22-24(50-23(41)6-3-16-1-4-18(37)20(39)9-16)25(51-30-27(42)32(44,12-35)14-47-30)26(52-31-28(43)33(45,13-36)15-48-31)29(49-22)46-8-7-17-2-5-19(38)21(40)10-17/h1-6,9-10,22,24-31,34-40,42-45H,7-8,11-15H2
• InChI Key: GOOONRUWDVUFHP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₁₉
• Molecular Weight: 742.70 g/mol
• Exact Mass: 742.23202911 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.94
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5697	56.97%
Caco-2	-	0.8914	89.14%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7602	76.02%
OATP2B1 inhibitior	-	0.7188	71.88%
OATP1B1 inhibitior	+	0.8949	89.49%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8696	86.96%
P-glycoprotein inhibitior	+	0.6459	64.59%
P-glycoprotein substrate	-	0.6200	62.00%
CYP3A4 substrate	+	0.6738	67.38%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8638	86.38%
CYP3A4 inhibition	-	0.8515	85.15%
CYP2C9 inhibition	-	0.8028	80.28%
CYP2C19 inhibition	-	0.8301	83.01%
CYP2D6 inhibition	-	0.8566	85.66%
CYP1A2 inhibition	-	0.8804	88.04%
CYP2C8 inhibition	+	0.7021	70.21%
CYP inhibitory promiscuity	-	0.7799	77.99%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5701	57.01%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9054	90.54%
Skin irritation	-	0.8065	80.65%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7618	76.18%
Micronuclear	-	0.6167	61.67%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.8022	80.22%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8542	85.42%
Acute Oral Toxicity (c)	III	0.6656	66.56%
Estrogen receptor binding	+	0.7729	77.29%
Androgen receptor binding	+	0.6326	63.26%
Thyroid receptor binding	+	0.5297	52.97%
Glucocorticoid receptor binding	+	0.5605	56.05%
Aromatase binding	+	0.6281	62.81%
PPAR gamma	+	0.7245	72.45%
Honey bee toxicity	-	0.6595	65.95%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7714	77.14%

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	99.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.19%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	96.18%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.19%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.42%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.12%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.17%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.59%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.20%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL3194	P02766	Transthyretin	88.10%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	87.62%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.86%	96.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.24%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.31%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.22%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.01%	97.28%
CHEMBL3401	O75469	Pregnane X receptor	84.42%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.79%	90.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.23%	96.37%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.86%	80.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.32%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.25%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.24%	92.94%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.66%	92.32%

Plants that contains it

• Lantana fucata

Cross-Links

• PubChem: 74976066
• LOTUS: LTS0003109
• wikiData: Q105014337