7-[3,4-Dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxyoxolan-2-yl)oxychromen-4-one

Details

• Internal ID: db647f51-b16b-4119-89e3-ccbd621fe547
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxyoxolan-2-yl)oxychromen-4-one
• InChI: InChI=1S/C25H26O14/c1-8(26)20-16(30)18(32)24(37-20)35-11-6-12(28)14-13(7-11)36-21(9-2-4-10(27)5-3-9)22(15(14)29)38-25-19(33)17(31)23(34)39-25/h2-8,16-20,23-28,30-34H,1H3
• InChI Key: HBOMRMZGLXFXCE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₁₄
• Molecular Weight: 550.50 g/mol
• Exact Mass: 550.13225550 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -1.15
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8971	89.71%
Caco-2	-	0.9048	90.48%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7551	75.51%
OATP2B1 inhibitior	-	0.5454	54.54%
OATP1B1 inhibitior	+	0.9148	91.48%
OATP1B3 inhibitior	+	0.9043	90.43%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7748	77.48%
P-glycoprotein inhibitior	-	0.5405	54.05%
P-glycoprotein substrate	-	0.6302	63.02%
CYP3A4 substrate	+	0.6489	64.89%
CYP2C9 substrate	-	0.6795	67.95%
CYP2D6 substrate	-	0.8586	85.86%
CYP3A4 inhibition	+	0.6047	60.47%
CYP2C9 inhibition	-	0.5983	59.83%
CYP2C19 inhibition	+	0.5408	54.08%
CYP2D6 inhibition	-	0.8550	85.50%
CYP1A2 inhibition	+	0.6219	62.19%
CYP2C8 inhibition	+	0.7342	73.42%
CYP inhibitory promiscuity	+	0.6837	68.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4429	44.29%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8870	88.70%
Skin irritation	-	0.6631	66.31%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4423	44.23%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8541	85.41%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7344	73.44%
Acute Oral Toxicity (c)	III	0.4845	48.45%
Estrogen receptor binding	+	0.7100	71.00%
Androgen receptor binding	+	0.7313	73.13%
Thyroid receptor binding	+	0.5371	53.71%
Glucocorticoid receptor binding	+	0.6058	60.58%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6898	68.98%
Honey bee toxicity	-	0.7369	73.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6850	68.50%
Fish aquatic toxicity	+	0.9606	96.06%

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	99.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.51%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.06%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.09%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.07%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	93.52%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.31%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.24%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.91%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.92%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	86.51%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.49%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.44%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.87%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.75%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.56%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.37%	83.57%
CHEMBL4208	P20618	Proteasome component C5	82.39%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.25%	93.65%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.12%	94.80%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.60%	86.92%
CHEMBL1951	P21397	Monoamine oxidase A	81.45%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.21%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.12%	99.23%

Plants that contains it

• Prunus spinosa

Cross-Links

• PubChem: 162876944
• LOTUS: LTS0026506
• wikiData: Q105025406