2-[3-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxyphenyl]-5-hydroxy-7-methoxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one

Details

• Internal ID: 2d0ee460-dec1-453c-a2a5-f5574c516277
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-[3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxyphenyl]-5-hydroxy-7-methoxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one
• InChI: InChI=1S/C27H30O14/c1-10-21(32)15(30)8-19(38-10)39-17-5-11(3-4-13(17)28)25-26(41-27-24(35)22(33)16(31)9-37-27)23(34)20-14(29)6-12(36-2)7-18(20)40-25/h3-7,10,15-16,19,21-22,24,27-33,35H,8-9H2,1-2H3
• InChI Key: IRRZKTAIXOHIKH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₄
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.16355563 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.07
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6537	65.37%
Caco-2	-	0.8860	88.60%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5983	59.83%
OATP2B1 inhibitior	-	0.7091	70.91%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9309	93.09%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7450	74.50%
P-glycoprotein inhibitior	-	0.4579	45.79%
P-glycoprotein substrate	+	0.5883	58.83%
CYP3A4 substrate	+	0.6795	67.95%
CYP2C9 substrate	-	0.7321	73.21%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.8262	82.62%
CYP2C9 inhibition	-	0.9340	93.40%
CYP2C19 inhibition	-	0.9407	94.07%
CYP2D6 inhibition	-	0.9096	90.96%
CYP1A2 inhibition	-	0.8580	85.80%
CYP2C8 inhibition	+	0.7314	73.14%
CYP inhibitory promiscuity	-	0.8683	86.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6615	66.15%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9099	90.99%
Skin irritation	-	0.8006	80.06%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	+	0.5435	54.35%
Human Ether-a-go-go-Related Gene inhibition	-	0.4098	40.98%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9191	91.91%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.9613	96.13%
Acute Oral Toxicity (c)	III	0.6388	63.88%
Estrogen receptor binding	+	0.8463	84.63%
Androgen receptor binding	+	0.6586	65.86%
Thyroid receptor binding	+	0.5531	55.31%
Glucocorticoid receptor binding	+	0.7372	73.72%
Aromatase binding	+	0.5775	57.75%
PPAR gamma	+	0.6901	69.01%
Honey bee toxicity	-	0.7341	73.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5249	52.49%
Fish aquatic toxicity	+	0.8005	80.05%

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	99.01%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.12%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	96.61%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.39%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.33%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.88%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.44%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.16%	97.09%
CHEMBL4208	P20618	Proteasome component C5	91.54%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.45%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.98%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.11%	90.71%
CHEMBL2581	P07339	Cathepsin D	89.65%	98.95%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	88.04%	95.53%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.59%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.04%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.38%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.56%	92.94%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.60%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.50%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.48%	97.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.34%	96.77%

Plants that contains it

• Peumus boldus

Cross-Links

• PubChem: 162884789
• LOTUS: LTS0143392
• wikiData: Q105119074