[3,4,5-Triacetyloxy-6-[[2-(3,4-diacetyloxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate

Details

• Internal ID: 927deb2f-0d8b-46b7-9380-78c327611386
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [3,4,5-triacetyloxy-6-[[2-(3,4-diacetyloxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
• InChI: InChI=1S/C33H34O17/c1-14(34)42-13-28-30(45-17(4)37)31(46-18(5)38)32(47-19(6)39)33(50-28)48-21-10-22(40)29-23(41)12-25(49-27(29)11-21)20-7-8-24(43-15(2)35)26(9-20)44-16(3)36/h7-11,25,28,30-33,40H,12-13H2,1-6H3
• InChI Key: NJOSVEIEKGHQHF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₄O₁₇
• Molecular Weight: 702.60 g/mol
• Exact Mass: 702.17959961 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 17
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9124	91.24%
Caco-2	-	0.8290	82.90%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8090	80.90%
OATP2B1 inhibitior	-	0.5677	56.77%
OATP1B1 inhibitior	+	0.8929	89.29%
OATP1B3 inhibitior	-	0.3088	30.88%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9156	91.56%
P-glycoprotein inhibitior	+	0.8621	86.21%
P-glycoprotein substrate	-	0.6951	69.51%
CYP3A4 substrate	+	0.6653	66.53%
CYP2C9 substrate	-	0.6122	61.22%
CYP2D6 substrate	-	0.8659	86.59%
CYP3A4 inhibition	-	0.9350	93.50%
CYP2C9 inhibition	-	0.7782	77.82%
CYP2C19 inhibition	-	0.9259	92.59%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.9012	90.12%
CYP2C8 inhibition	+	0.5983	59.83%
CYP inhibitory promiscuity	-	0.6820	68.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6835	68.35%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9133	91.33%
Skin irritation	-	0.8376	83.76%
Skin corrosion	-	0.9712	97.12%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6979	69.79%
Micronuclear	+	0.5392	53.92%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.9269	92.69%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5380	53.80%
Acute Oral Toxicity (c)	III	0.4244	42.44%
Estrogen receptor binding	+	0.8221	82.21%
Androgen receptor binding	+	0.6370	63.70%
Thyroid receptor binding	+	0.5479	54.79%
Glucocorticoid receptor binding	+	0.8111	81.11%
Aromatase binding	+	0.5982	59.82%
PPAR gamma	+	0.7491	74.91%
Honey bee toxicity	-	0.6685	66.85%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6850	68.50%
Fish aquatic toxicity	+	0.9673	96.73%

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	98.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.66%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.18%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.83%	89.00%
CHEMBL4208	P20618	Proteasome component C5	93.25%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.37%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.24%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.25%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.80%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.70%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.32%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	88.35%	83.82%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.31%	83.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.52%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.50%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.31%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.56%	99.23%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.61%	92.68%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.57%	99.15%
CHEMBL5255	O00206	Toll-like receptor 4	84.34%	92.50%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.60%	95.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.49%	96.21%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.78%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.17%	95.56%

Plants that contains it

• Pyracantha coccinea

Cross-Links

• PubChem: 74819391
• LOTUS: LTS0084290
• wikiData: Q105180245