3-[4-(5-acetyl-3,4-dihydroxyoxolan-2-yl)oxy-3-hydroxyphenyl]-2-methyl-N-(4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)prop-2-enamide
| Internal ID | 94f8ba62-37f6-4065-99de-0338ecdb16f3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-[4-(5-acetyl-3,4-dihydroxyoxolan-2-yl)oxy-3-hydroxyphenyl]-2-methyl-N-(4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32) |
| InChI Key | YQYJSBFKSSDGFO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H29NO12 |
| Molecular Weight | 511.50 g/mol |
| Exact Mass | 511.16897536 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -2.47 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[4-(5-acetyl-3,4-dihydroxyoxolan-2-yl)oxy-3-hydroxyphenyl]-2-methyl-N-(4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/f4ba6880-857f-11ee-9bd9-b768b59fef5a.jpg "2D Structure of 3-[4-(5-acetyl-3,4-dihydroxyoxolan-2-yl)oxy-3-hydroxyphenyl]-2-methyl-N-(4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)prop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7641 | 76.41% |
| Caco-2 | - | 0.8802 | 88.02% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5878 | 58.78% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9154 | 91.54% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9254 | 92.54% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8265 | 82.65% |
| P-glycoprotein inhibitior | - | 0.5570 | 55.70% |
| P-glycoprotein substrate | - | 0.6450 | 64.50% |
| CYP3A4 substrate | + | 0.6200 | 62.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.6103 | 61.03% |
| CYP2C9 inhibition | - | 0.6697 | 66.97% |
| CYP2C19 inhibition | - | 0.6306 | 63.06% |
| CYP2D6 inhibition | - | 0.8576 | 85.76% |
| CYP1A2 inhibition | - | 0.7011 | 70.11% |
| CYP2C8 inhibition | + | 0.6752 | 67.52% |
| CYP inhibitory promiscuity | + | 0.6267 | 62.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.5706 | 57.06% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | - | 0.7932 | 79.32% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3855 | 38.55% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8249 | 82.49% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6963 | 69.63% |
| Acute Oral Toxicity (c) | III | 0.6349 | 63.49% |
| Estrogen receptor binding | + | 0.5969 | 59.69% |
| Androgen receptor binding | - | 0.5292 | 52.92% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4780 | 47.80% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5624 | 56.24% |
| Honey bee toxicity | - | 0.8203 | 82.03% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 | 99.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.28% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.30% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.85% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.37% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.48% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.20% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.11% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.99% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
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 | 72972433 |
| LOTUS | LTS0216839 |
| wikiData | Q105352645 |