[6-[[3-acetyloxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate
| Internal ID | b91e80a7-d3f3-42fa-b67b-61aa4be8873e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [6-[[3-acetyloxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O13/c1-11(2)26(35)36-10-21-22(32)23(33)24(34)27(40-21)38-14-7-17(30)15-9-20(37-12(3)28)25(39-19(15)8-14)13-4-5-16(29)18(31)6-13/h4-8,11,20-25,27,29-34H,9-10H2,1-3H3 |
| InChI Key | TTWQECPYMPCSRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O13 |
| Molecular Weight | 564.50 g/mol |
| Exact Mass | 564.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [6-[[3-acetyloxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1c02c080-85a4-11ee-b381-7f564d7a27d2.jpg "2D Structure of [6-[[3-acetyloxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4886 | 48.86% |
| Caco-2 | - | 0.8584 | 85.84% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7622 | 76.22% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.8881 | 88.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7148 | 71.48% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7414 | 74.14% |
| CYP3A4 substrate | + | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8468 | 84.68% |
| CYP3A4 inhibition | - | 0.9283 | 92.83% |
| CYP2C9 inhibition | - | 0.7553 | 75.53% |
| CYP2C19 inhibition | - | 0.8947 | 89.47% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.8073 | 80.73% |
| CYP2C8 inhibition | + | 0.5331 | 53.31% |
| CYP inhibitory promiscuity | - | 0.7926 | 79.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6799 | 67.99% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | - | 0.8562 | 85.62% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3595 | 35.95% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.9203 | 92.03% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7842 | 78.42% |
| Acute Oral Toxicity (c) | III | 0.6507 | 65.07% |
| Estrogen receptor binding | + | 0.8527 | 85.27% |
| Androgen receptor binding | + | 0.6435 | 64.35% |
| Thyroid receptor binding | + | 0.5443 | 54.43% |
| Glucocorticoid receptor binding | + | 0.6458 | 64.58% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6694 | 66.94% |
| Honey bee toxicity | - | 0.7146 | 71.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.16% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.74% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.01% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.73% | 99.15% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.04% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.59% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.40% | 94.73% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 90.41% | 96.37% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.17% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.36% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.92% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.30% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.27% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.14% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.49% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.07% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.93% | 98.75% |
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 | 162929981 |
| LOTUS | LTS0183193 |
| wikiData | Q105264535 |