(17-Benzyl-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl) acetate
| Internal ID | bef3269b-bd8c-450e-8f7b-721019233ca5 |
| Taxonomy | Alkaloids and derivatives > Cytochalasans |
| IUPAC Name | (17-benzyl-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H37NO5/c1-17-10-9-13-22-27-29(5,36-27)19(3)25-23(16-21-11-7-6-8-12-21)31-28(34)30(22,25)24(35-20(4)32)15-14-18(2)26(17)33/h6-9,11-15,17-19,22-25,27H,10,16H2,1-5H3,(H,31,34) |
| InChI Key | BKYYCQITLVBDMY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H37NO5 |
| Molecular Weight | 491.60 g/mol |
| Exact Mass | 491.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 85.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (17-Benzyl-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6c241270-7ffb-11ee-812b-4502b6a8200c.jpg "2D Structure of (17-Benzyl-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.6601 | 66.01% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.4147 | 41.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8392 | 83.92% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9566 | 95.66% |
| P-glycoprotein inhibitior | + | 0.6340 | 63.40% |
| P-glycoprotein substrate | + | 0.6593 | 65.93% |
| CYP3A4 substrate | + | 0.6851 | 68.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | - | 0.6750 | 67.50% |
| CYP2C9 inhibition | - | 0.7155 | 71.55% |
| CYP2C19 inhibition | - | 0.7078 | 70.78% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | - | 0.7747 | 77.47% |
| CYP2C8 inhibition | + | 0.6368 | 63.68% |
| CYP inhibitory promiscuity | + | 0.6972 | 69.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Danger | 0.4689 | 46.89% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9652 | 96.52% |
| Skin irritation | - | 0.7787 | 77.87% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7565 | 75.65% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5186 | 51.86% |
| skin sensitisation | - | 0.8168 | 81.68% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6470 | 64.70% |
| Acute Oral Toxicity (c) | III | 0.3468 | 34.68% |
| Estrogen receptor binding | + | 0.7291 | 72.91% |
| Androgen receptor binding | + | 0.6643 | 66.43% |
| Thyroid receptor binding | + | 0.6801 | 68.01% |
| Glucocorticoid receptor binding | + | 0.7918 | 79.18% |
| Aromatase binding | + | 0.5703 | 57.03% |
| PPAR gamma | + | 0.7259 | 72.59% |
| Honey bee toxicity | - | 0.6247 | 62.47% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9481 | 94.81% |
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 | 98.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.97% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.94% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.94% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.42% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.20% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.38% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.42% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.70% | 94.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.89% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.09% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.91% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.75% | 99.23% |
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 | 76369756 |
| LOTUS | LTS0246449 |
| wikiData | Q103816832 |