[2-[3-Benzoyloxy-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1,2-dihydroxy-6-(4-hydroxybenzoyl)oxy-5-oxocyclohex-3-ene-1-carboxylate

Details

• Internal ID: 78c8c02d-d743-43c2-b9a1-1a38dbd240af
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2-[3-benzoyloxy-6-(benzoyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 1,2-dihydroxy-6-(4-hydroxybenzoyl)oxy-5-oxocyclohex-3-ene-1-carboxylate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)O)COC(=O)C4(C(C=CC(=O)C4OC(=O)C5=CC=C(C=C5)O)O)O)OC(=O)C6=CC=CC=C6)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)O)COC(=O)C4(C(C=CC(=O)C4OC(=O)C5=CC=C(C=C5)O)O)O)OC(=O)C6=CC=CC=C6)O)O
• InChI: InChI=1S/C41H36O17/c42-26-13-11-24(12-14-26)38(50)58-35-28(44)16-18-31(45)41(35,52)40(51)54-20-25-19-27(43)15-17-29(25)55-39-34(57-37(49)23-9-5-2-6-10-23)33(47)32(46)30(56-39)21-53-36(48)22-7-3-1-4-8-22/h1-19,30-35,39,42-43,45-47,52H,20-21H2
• InChI Key: TYOYDJKHEIPXFK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₃₆O₁₇
• Molecular Weight: 800.70 g/mol
• Exact Mass: 800.19524968 g/mol
• Topological Polar Surface Area (TPSA): 262.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 17
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4808	48.08%
Caco-2	-	0.8915	89.15%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8036	80.36%
OATP2B1 inhibitior	-	0.7134	71.34%
OATP1B1 inhibitior	+	0.7977	79.77%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7927	79.27%
P-glycoprotein inhibitior	+	0.7499	74.99%
P-glycoprotein substrate	-	0.5337	53.37%
CYP3A4 substrate	+	0.6943	69.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8786	87.86%
CYP3A4 inhibition	-	0.9150	91.50%
CYP2C9 inhibition	-	0.6589	65.89%
CYP2C19 inhibition	-	0.6655	66.55%
CYP2D6 inhibition	-	0.9214	92.14%
CYP1A2 inhibition	-	0.8551	85.51%
CYP2C8 inhibition	+	0.7818	78.18%
CYP inhibitory promiscuity	-	0.8164	81.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5869	58.69%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9022	90.22%
Skin irritation	-	0.8538	85.38%
Skin corrosion	-	0.9445	94.45%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4365	43.65%
Micronuclear	+	0.5807	58.07%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7807	78.07%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7496	74.96%
Acute Oral Toxicity (c)	III	0.6628	66.28%
Estrogen receptor binding	+	0.7810	78.10%
Androgen receptor binding	+	0.7275	72.75%
Thyroid receptor binding	+	0.5450	54.50%
Glucocorticoid receptor binding	+	0.5880	58.80%
Aromatase binding	+	0.5307	53.07%
PPAR gamma	+	0.7187	71.87%
Honey bee toxicity	-	0.7096	70.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6149	61.49%
Fish aquatic toxicity	+	0.9639	96.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.93%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.58%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.68%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	94.69%	94.23%
CHEMBL2581	P07339	Cathepsin D	93.93%	98.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.91%	85.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.97%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.22%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.11%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.06%	89.00%
CHEMBL4208	P20618	Proteasome component C5	88.11%	90.00%
CHEMBL3891	P07384	Calpain 1	87.92%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.00%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.82%	95.93%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	86.71%	97.53%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.58%	94.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.55%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.19%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.00%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.54%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.67%	94.08%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.60%	94.97%
CHEMBL3194	P02766	Transthyretin	81.68%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.62%	95.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.26%	99.23%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.02%	89.67%

Plants that contains it

• Scolopia chinensis

Cross-Links

• PubChem: 163049368
• LOTUS: LTS0269005
• wikiData: Q105267635