[4,5-Dihydroxy-2-[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate

Details

• Internal ID: a06c9411-3309-4292-9110-3c7607e086b8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [4,5-dihydroxy-2-[4-hydroxy-4-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)cyclohexa-2,5-dien-1-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate
• InChI: InChI=1S/C24H26O12/c1-11(26)33-22-21(30)20(29)17(10-25)36-23(22)34-12-3-5-24(31,6-4-12)18-9-15(28)19-14(27)7-13(32-2)8-16(19)35-18/h3-9,12,17,20-23,25,27,29-31H,10H2,1-2H3
• InChI Key: FUVPZBDBYVKXLS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₁₂
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.14242626 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.42
• H-Bond Acceptor: 12
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5452	54.52%
Caco-2	-	0.8604	86.04%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6251	62.51%
OATP2B1 inhibitior	-	0.7101	71.01%
OATP1B1 inhibitior	+	0.8478	84.78%
OATP1B3 inhibitior	+	0.9702	97.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6290	62.90%
P-glycoprotein inhibitior	+	0.6152	61.52%
P-glycoprotein substrate	-	0.5725	57.25%
CYP3A4 substrate	+	0.6491	64.91%
CYP2C9 substrate	-	0.8213	82.13%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8444	84.44%
CYP2C9 inhibition	-	0.9137	91.37%
CYP2C19 inhibition	-	0.9196	91.96%
CYP2D6 inhibition	-	0.9465	94.65%
CYP1A2 inhibition	-	0.9348	93.48%
CYP2C8 inhibition	-	0.5641	56.41%
CYP inhibitory promiscuity	-	0.8271	82.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6062	60.62%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9337	93.37%
Skin irritation	-	0.8202	82.02%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5052	50.52%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8959	89.59%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7913	79.13%
Acute Oral Toxicity (c)	III	0.5776	57.76%
Estrogen receptor binding	+	0.7827	78.27%
Androgen receptor binding	+	0.7397	73.97%
Thyroid receptor binding	+	0.5148	51.48%
Glucocorticoid receptor binding	+	0.7006	70.06%
Aromatase binding	+	0.6055	60.55%
PPAR gamma	+	0.6902	69.02%
Honey bee toxicity	-	0.7102	71.02%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8870	88.70%

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	99.81%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.03%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.42%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.17%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.88%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.76%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.89%	91.49%
CHEMBL4208	P20618	Proteasome component C5	88.36%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.32%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.27%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.34%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.32%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	84.00%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	83.44%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	82.90%	95.93%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.58%	94.42%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.34%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.29%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.67%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.47%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.27%	97.09%

Plants that contains it

• Pseudophegopteris subaurita

Cross-Links

• PubChem: 13965745
• LOTUS: LTS0168764
• wikiData: Q105002082