[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | c22fe613-f24c-4b6b-aded-6abfdb921c4d |
| 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-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H38O19/c1-16(2)48-28-13-25(49-18(4)40)14-29-31(28)32(46)35(33(55-29)24-10-11-26(50-19(5)41)27(12-24)51-20(6)42)57-38-37(54-23(9)45)36(53-22(8)44)34(52-21(7)43)30(56-38)15-47-17(3)39/h10-14,30,34,36-38H,1,15H2,2-9H3/t30-,34+,36+,37-,38+/m1/s1 |
| InChI Key | VMAPCZGMIAGZBE-MVNJUIESSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H38O19 |
| Molecular Weight | 798.70 g/mol |
| Exact Mass | 798.20072898 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2b6092b0-7ffe-11ee-b4c4-21181fc5bc01.jpg "2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-5-prop-1-en-2-yloxychromen-3-yl]oxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.8329 | 83.29% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7542 | 75.42% |
| OATP2B1 inhibitior | - | 0.5660 | 56.60% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | - | 0.2696 | 26.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9588 | 95.88% |
| P-glycoprotein inhibitior | + | 0.8427 | 84.27% |
| P-glycoprotein substrate | - | 0.5788 | 57.88% |
| CYP3A4 substrate | + | 0.6884 | 68.84% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8828 | 88.28% |
| CYP3A4 inhibition | - | 0.5261 | 52.61% |
| CYP2C9 inhibition | - | 0.8463 | 84.63% |
| CYP2C19 inhibition | - | 0.6649 | 66.49% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | - | 0.7168 | 71.68% |
| CYP2C8 inhibition | + | 0.7827 | 78.27% |
| CYP inhibitory promiscuity | + | 0.7365 | 73.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7041 | 70.41% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8942 | 89.42% |
| Skin irritation | - | 0.8037 | 80.37% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.5964 | 59.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8447 | 84.47% |
| Micronuclear | + | 0.5192 | 51.92% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7179 | 71.79% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6815 | 68.15% |
| Acute Oral Toxicity (c) | III | 0.5200 | 52.00% |
| Estrogen receptor binding | + | 0.7777 | 77.77% |
| Androgen receptor binding | + | 0.7971 | 79.71% |
| Thyroid receptor binding | + | 0.5777 | 57.77% |
| Glucocorticoid receptor binding | + | 0.8069 | 80.69% |
| Aromatase binding | + | 0.6457 | 64.57% |
| PPAR gamma | + | 0.7148 | 71.48% |
| Honey bee toxicity | - | 0.6572 | 65.72% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.37% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.94% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.75% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.52% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.38% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.81% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.81% | 83.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.77% | 95.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.76% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.69% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.41% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.30% | 94.80% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.29% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.73% | 90.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.28% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.62% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.28% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.89% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162902251 |
| LOTUS | LTS0008389 |
| wikiData | Q105288867 |