3,5-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

Details

• Internal ID: d5ce3406-1ba3-4a11-941e-0593d46302f1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• InChI: InChI=1S/C27H30O16/c1-38-14-3-2-9(4-11(14)28)25-22(35)20(33)17-12(29)5-10(6-15(17)42-25)41-27-24(37)21(34)19(32)16(43-27)8-40-26-23(36)18(31)13(30)7-39-26/h2-6,13,16,18-19,21,23-24,26-32,34-37H,7-8H2,1H3
• InChI Key: QBWZGCGJFJZSIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₆
• Molecular Weight: 610.50 g/mol
• Exact Mass: 610.15338487 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.77
• H-Bond Acceptor: 16
• H-Bond Donor: 9
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5869	58.69%
Caco-2	-	0.9043	90.43%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6520	65.20%
OATP2B1 inhibitior	-	0.5682	56.82%
OATP1B1 inhibitior	+	0.9215	92.15%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6148	61.48%
P-glycoprotein inhibitior	-	0.7398	73.98%
P-glycoprotein substrate	+	0.6885	68.85%
CYP3A4 substrate	+	0.6642	66.42%
CYP2C9 substrate	-	0.8664	86.64%
CYP2D6 substrate	-	0.8478	84.78%
CYP3A4 inhibition	-	0.9412	94.12%
CYP2C9 inhibition	-	0.9439	94.39%
CYP2C19 inhibition	-	0.8989	89.89%
CYP2D6 inhibition	-	0.9172	91.72%
CYP1A2 inhibition	-	0.9037	90.37%
CYP2C8 inhibition	+	0.8428	84.28%
CYP inhibitory promiscuity	-	0.8756	87.56%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6679	66.79%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9133	91.33%
Skin irritation	-	0.8291	82.91%
Skin corrosion	-	0.9599	95.99%
Ames mutagenesis	+	0.6036	60.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.8403	84.03%
Micronuclear	+	0.6074	60.74%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.9195	91.95%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.9728	97.28%
Acute Oral Toxicity (c)	III	0.6736	67.36%
Estrogen receptor binding	+	0.8042	80.42%
Androgen receptor binding	+	0.5401	54.01%
Thyroid receptor binding	+	0.5197	51.97%
Glucocorticoid receptor binding	-	0.4726	47.26%
Aromatase binding	+	0.5677	56.77%
PPAR gamma	+	0.7151	71.51%
Honey bee toxicity	-	0.7613	76.13%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6049	60.49%
Fish aquatic toxicity	+	0.8179	81.79%

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	99.38%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.20%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.80%	94.00%
CHEMBL2581	P07339	Cathepsin D	97.25%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.57%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.31%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.51%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.75%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.46%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.25%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.73%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.24%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.23%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.69%	94.73%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.01%	95.53%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.57%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.76%	86.92%
CHEMBL4208	P20618	Proteasome component C5	84.03%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.49%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.19%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.02%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.00%	99.23%

Plants that contains it

• Lomelosia caucasica

Cross-Links

• PubChem: 163017502
• LOTUS: LTS0119511
• wikiData: Q105218055