17-Benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione
| Internal ID | 332abf90-cb8e-4517-9d8e-a9870f5e6568 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans |
| IUPAC Name | 17-benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37NO5/c1-16-9-8-12-19-24-27(4,34-24)17(2)23-20(13-18-10-6-5-7-11-18)29-25(32)28(19,23)22(31)14-21(30)26(3,33)15-16/h5-8,10-12,16-17,19-21,23-24,30,33H,9,13-15H2,1-4H3,(H,29,32) |
| InChI Key | WJNMJGWIIFOTSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H37NO5 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 99.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 17-Benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/53da6400-855d-11ee-8de4-07389bad4ee6.jpg "2D Structure of 17-Benzyl-4,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadec-9-ene-2,19-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | - | 0.6212 | 62.12% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4048 | 40.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8471 | 84.71% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9282 | 92.82% |
| P-glycoprotein inhibitior | - | 0.5237 | 52.37% |
| P-glycoprotein substrate | + | 0.6940 | 69.40% |
| CYP3A4 substrate | + | 0.6739 | 67.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| CYP3A4 inhibition | - | 0.5211 | 52.11% |
| CYP2C9 inhibition | - | 0.8274 | 82.74% |
| CYP2C19 inhibition | - | 0.8199 | 81.99% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.8485 | 84.85% |
| CYP2C8 inhibition | + | 0.5668 | 56.68% |
| CYP inhibitory promiscuity | - | 0.7917 | 79.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4347 | 43.47% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9806 | 98.06% |
| Skin irritation | - | 0.7341 | 73.41% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3664 | 36.64% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5167 | 51.67% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6730 | 67.30% |
| Acute Oral Toxicity (c) | II | 0.3256 | 32.56% |
| Estrogen receptor binding | + | 0.7256 | 72.56% |
| Androgen receptor binding | + | 0.6573 | 65.73% |
| Thyroid receptor binding | + | 0.5619 | 56.19% |
| Glucocorticoid receptor binding | + | 0.7369 | 73.69% |
| Aromatase binding | + | 0.7476 | 74.76% |
| PPAR gamma | + | 0.6584 | 65.84% |
| Honey bee toxicity | - | 0.7342 | 73.42% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6165 | 61.65% |
| Fish aquatic toxicity | + | 0.9449 | 94.49% |
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 | 98.58% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.11% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.54% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.08% | 97.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.03% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.99% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.43% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.46% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.00% | 93.03% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.65% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162856080 |
| LOTUS | LTS0253993 |
| wikiData | Q104200281 |