(17R)-13-ethoxy-17-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carbaldehyde
| Internal ID | 57f9d9f7-fb08-4453-b761-4515e53d398c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | (17R)-13-ethoxy-17-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18O9/c1-5-27-15-9(3)16-18(14-13(15)20(24)30-21(14)25)28-17-10(7-22)11(26-4)6-8(2)12(17)19(23)29-16/h6-7,21,25H,5H2,1-4H3/t21-/m1/s1 |
| InChI Key | ZSLUWCMFLDGBIM-OAQYLSRUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H18O9 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (17R)-13-ethoxy-17-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/71b61f40-85f9-11ee-bcdc-c37380dddb5b.jpg "2D Structure of (17R)-13-ethoxy-17-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | + | 0.6888 | 68.88% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7309 | 73.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7652 | 76.52% |
| OATP1B3 inhibitior | - | 0.2408 | 24.08% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8727 | 87.27% |
| P-glycoprotein inhibitior | + | 0.6616 | 66.16% |
| P-glycoprotein substrate | - | 0.7135 | 71.35% |
| CYP3A4 substrate | + | 0.6045 | 60.45% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.7197 | 71.97% |
| CYP2C9 inhibition | + | 0.8691 | 86.91% |
| CYP2C19 inhibition | + | 0.7469 | 74.69% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.5661 | 56.61% |
| CYP2C8 inhibition | + | 0.6724 | 67.24% |
| CYP inhibitory promiscuity | + | 0.5574 | 55.74% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.4951 | 49.51% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.5769 | 57.69% |
| Skin irritation | - | 0.8249 | 82.49% |
| Skin corrosion | - | 0.9650 | 96.50% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6248 | 62.48% |
| Micronuclear | + | 0.6259 | 62.59% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.7440 | 74.40% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6346 | 63.46% |
| Acute Oral Toxicity (c) | II | 0.5089 | 50.89% |
| Estrogen receptor binding | + | 0.8653 | 86.53% |
| Androgen receptor binding | - | 0.4903 | 49.03% |
| Thyroid receptor binding | - | 0.5224 | 52.24% |
| Glucocorticoid receptor binding | + | 0.8112 | 81.12% |
| Aromatase binding | + | 0.5549 | 55.49% |
| PPAR gamma | + | 0.7640 | 76.40% |
| Honey bee toxicity | - | 0.8050 | 80.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.05% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.09% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.72% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.81% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.42% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.32% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.94% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.60% | 98.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.16% | 82.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.32% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.11% | 98.11% |
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 | 162964568 |
| LOTUS | LTS0153699 |
| wikiData | Q105382584 |