N-[3-(5,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),6,8,10,13,15-hexaen-4-yl)prop-2-enyl]-4-methoxyiminobut-2-enamide
| Internal ID | 0dac8f6c-2eb1-42cb-86c4-d857a68feadd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | N-[3-(5,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),6,8,10,13,15-hexaen-4-yl)prop-2-enyl]-4-methoxyiminobut-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24N2O6/c1-30-25-16-8-14-21(28)24-15-7-13-20-18(26)11-5-3-2-4-9-17-10-6-12-19(27)22(17)23(29)31-20/h2-14,16,18,20,26-27H,15H2,1H3,(H,24,28) |
| InChI Key | CUJVFMQWSZPITL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24N2O6 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.16343649 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of N-[3-(5,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),6,8,10,13,15-hexaen-4-yl)prop-2-enyl]-4-methoxyiminobut-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/11554c20-809c-11ee-bd87-9faf815e0936.jpg "2D Structure of N-[3-(5,16-dihydroxy-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),6,8,10,13,15-hexaen-4-yl)prop-2-enyl]-4-methoxyiminobut-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9079 | 90.79% |
| Caco-2 | - | 0.7919 | 79.19% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5289 | 52.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9152 | 91.52% |
| P-glycoprotein inhibitior | - | 0.5421 | 54.21% |
| P-glycoprotein substrate | + | 0.5854 | 58.54% |
| CYP3A4 substrate | + | 0.6702 | 67.02% |
| CYP2C9 substrate | - | 0.6121 | 61.21% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.6692 | 66.92% |
| CYP2C9 inhibition | - | 0.7615 | 76.15% |
| CYP2C19 inhibition | - | 0.7312 | 73.12% |
| CYP2D6 inhibition | - | 0.8995 | 89.95% |
| CYP1A2 inhibition | - | 0.6365 | 63.65% |
| CYP2C8 inhibition | + | 0.5814 | 58.14% |
| CYP inhibitory promiscuity | - | 0.8926 | 89.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6186 | 61.86% |
| Carcinogenicity (trinary) | Non-required | 0.6132 | 61.32% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9422 | 94.22% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5426 | 54.26% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8502 | 85.02% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6084 | 60.84% |
| Acute Oral Toxicity (c) | III | 0.5791 | 57.91% |
| Estrogen receptor binding | + | 0.5302 | 53.02% |
| Androgen receptor binding | + | 0.6184 | 61.84% |
| Thyroid receptor binding | - | 0.5264 | 52.64% |
| Glucocorticoid receptor binding | - | 0.4782 | 47.82% |
| Aromatase binding | - | 0.5397 | 53.97% |
| PPAR gamma | + | 0.6420 | 64.20% |
| Honey bee toxicity | - | 0.7478 | 74.78% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7698 | 76.98% |
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 | 98.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.25% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.15% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.02% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.19% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.01% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.25% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.34% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.16% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.75% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.12% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163080843 |
| LOTUS | LTS0211304 |
| wikiData | Q103818056 |