[6-[2-[2-(3,4-Dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 8fb95cd5-dd15-4ddf-8929-d9b4e1c76cf9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [6-[2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4=C(C(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4=C(C(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C36H36O20/c37-11-23-28(45)32(49)34(56-35-33(50)31(48)29(46)24(55-35)12-51-25(43)6-2-13-1-4-15(38)17(40)7-13)36(54-23)53-22-10-21-26(30(47)27(22)44)19(42)9-20(52-21)14-3-5-16(39)18(41)8-14/h1-10,23-24,28-29,31-41,44-50H,11-12H2
• InChI Key: QPYDCJVVRNLLMG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₂₀
• Molecular Weight: 788.70 g/mol
• Exact Mass: 788.17999353 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.04
• H-Bond Acceptor: 20
• H-Bond Donor: 12
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5570	55.70%
Caco-2	-	0.8934	89.34%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.5040	50.40%
OATP2B1 inhibitior	-	0.7086	70.86%
OATP1B1 inhibitior	+	0.8602	86.02%
OATP1B3 inhibitior	+	0.9786	97.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5781	57.81%
P-glycoprotein inhibitior	+	0.6177	61.77%
P-glycoprotein substrate	-	0.5300	53.00%
CYP3A4 substrate	+	0.6760	67.60%
CYP2C9 substrate	-	0.8109	81.09%
CYP2D6 substrate	-	0.8693	86.93%
CYP3A4 inhibition	-	0.9209	92.09%
CYP2C9 inhibition	-	0.8990	89.90%
CYP2C19 inhibition	-	0.8708	87.08%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.9325	93.25%
CYP2C8 inhibition	+	0.8258	82.58%
CYP inhibitory promiscuity	-	0.7843	78.43%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6850	68.50%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9042	90.42%
Skin irritation	-	0.8335	83.35%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	+	0.5136	51.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.7329	73.29%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.7912	79.12%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9743	97.43%
Acute Oral Toxicity (c)	IV	0.4410	44.10%
Estrogen receptor binding	+	0.7596	75.96%
Androgen receptor binding	+	0.7293	72.93%
Thyroid receptor binding	+	0.5170	51.70%
Glucocorticoid receptor binding	-	0.5060	50.60%
Aromatase binding	+	0.6196	61.96%
PPAR gamma	+	0.7280	72.80%
Honey bee toxicity	-	0.6116	61.16%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9324	93.24%

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	99.84%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.67%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.43%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.32%	86.33%
CHEMBL3194	P02766	Transthyretin	96.86%	90.71%
CHEMBL2581	P07339	Cathepsin D	93.79%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.03%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.42%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.79%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.69%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	89.50%	80.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.33%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.30%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	86.78%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.35%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.65%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.53%	99.15%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.52%	95.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.79%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.72%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.48%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.69%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.20%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.16%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.80%	95.83%

Plants that contains it

• Globularia bisnagarica

Cross-Links

• PubChem: 74977874
• LOTUS: LTS0159385
• wikiData: Q105225675