[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | e2b418b7-5fec-42dc-b12e-d61e9dee9fca |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H36O20/c1-15(38)47-14-29-33(52-20(6)43)35(53-21(7)44)36(54-22(8)45)37(56-29)57-34-31(46)30-27(51-19(5)42)12-24(48-16(2)39)13-28(30)55-32(34)23-9-10-25(49-17(3)40)26(11-23)50-18(4)41/h9-13,29,33,35-37H,14H2,1-8H3/t29-,33+,35+,36-,37+/m1/s1 |
| InChI Key | TVRPKUGAMSRLJH-CHLLVNLZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H36O20 |
| Molecular Weight | 800.70 g/mol |
| Exact Mass | 800.17999353 g/mol |
| Topological Polar Surface Area (TPSA) | 255.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| CHEMBL501162 |
| DTXSID501104608 |
| quercetin-3-galactoside octaacetate |
| 73489-99-3 |
| 5,7-Bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-3-[(2,3,4,6-tetra-O-acetyl-I(2)-D-galactopyranosyl)oxy]-4H-1-benzopyran-4-one |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/07/octa-o-acetylhyperoside.jpg "2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | - | 0.8223 | 82.23% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7607 | 76.07% |
| OATP2B1 inhibitior | - | 0.7057 | 70.57% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | - | 0.3719 | 37.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9754 | 97.54% |
| P-glycoprotein inhibitior | + | 0.8597 | 85.97% |
| P-glycoprotein substrate | - | 0.6657 | 66.57% |
| CYP3A4 substrate | + | 0.6663 | 66.63% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.8613 | 86.13% |
| CYP2C9 inhibition | - | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9610 | 96.10% |
| CYP1A2 inhibition | - | 0.8181 | 81.81% |
| CYP2C8 inhibition | + | 0.7637 | 76.37% |
| CYP inhibitory promiscuity | + | 0.5323 | 53.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6731 | 67.31% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.8545 | 85.45% |
| Skin corrosion | - | 0.9740 | 97.40% |
| Ames mutagenesis | - | 0.5564 | 55.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8839 | 88.39% |
| Micronuclear | + | 0.5192 | 51.92% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8868 | 88.68% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7202 | 72.02% |
| Acute Oral Toxicity (c) | III | 0.6962 | 69.62% |
| Estrogen receptor binding | + | 0.8006 | 80.06% |
| Androgen receptor binding | + | 0.7946 | 79.46% |
| Thyroid receptor binding | + | 0.5553 | 55.53% |
| Glucocorticoid receptor binding | + | 0.8265 | 82.65% |
| Aromatase binding | + | 0.6051 | 60.51% |
| PPAR gamma | + | 0.6957 | 69.57% |
| Honey bee toxicity | - | 0.6914 | 69.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9753 | 97.53% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.43% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.18% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.16% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.87% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.28% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.68% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.79% | 95.78% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.25% | 94.80% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.87% | 83.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.43% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.13% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.57% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.01% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.82% | 96.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.01% | 97.28% |
| PubChem | 14283880 |
| NPASS | NPC475214 |
| ChEMBL | CHEMBL501162 |
| LOTUS | LTS0097606 |
| wikiData | Q104400773 |