(Z,4E)-N-[(Z)-3-[(4S,5R,6S,8R,9Z,11E)-5,17-dihydroxy-2-oxo-3,7-dioxatricyclo[11.4.0.06,8]heptadeca-1(13),9,11,14,16-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide
| Internal ID | dc1f1539-eae8-4991-9999-f0fd4fcc39b5 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (Z,4E)-N-[(Z)-3-[(4S,5R,6S,8R,9Z,11E)-5,17-dihydroxy-2-oxo-3,7-dioxatricyclo[11.4.0.06,8]heptadeca-1(13),9,11,14,16-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24N2O7/c1-30-25-14-6-12-19(27)24-13-5-11-17-21(28)22-18(31-22)10-3-2-7-15-8-4-9-16(26)20(15)23(29)32-17/h2-10,12-14,17-18,21-22,26,28H,11H2,1H3,(H,24,27)/b7-2+,10-3-,12-6-,13-5-,25-14+/t17-,18+,21+,22+/m0/s1 |
| InChI Key | WOVPNVYPSXQYIA-PXJNMGGJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H24N2O7 |
| Molecular Weight | 440.40 g/mol |
| Exact Mass | 440.15835111 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (Z,4E)-N-[(Z)-3-[(4S,5R,6S,8R,9Z,11E)-5,17-dihydroxy-2-oxo-3,7-dioxatricyclo[11.4.0.06,8]heptadeca-1(13),9,11,14,16-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/1daa8920-86a8-11ee-a5fb-c33ce6d5852b.jpg "2D Structure of (Z,4E)-N-[(Z)-3-[(4S,5R,6S,8R,9Z,11E)-5,17-dihydroxy-2-oxo-3,7-dioxatricyclo[11.4.0.06,8]heptadeca-1(13),9,11,14,16-pentaen-4-yl]prop-1-enyl]-4-methoxyiminobut-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9067 | 90.67% |
| Caco-2 | - | 0.8083 | 80.83% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5093 | 50.93% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8168 | 81.68% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8906 | 89.06% |
| P-glycoprotein inhibitior | - | 0.4701 | 47.01% |
| P-glycoprotein substrate | + | 0.5378 | 53.78% |
| CYP3A4 substrate | + | 0.6933 | 69.33% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7128 | 71.28% |
| CYP2C19 inhibition | - | 0.6914 | 69.14% |
| CYP2D6 inhibition | - | 0.8939 | 89.39% |
| CYP1A2 inhibition | - | 0.6391 | 63.91% |
| CYP2C8 inhibition | + | 0.6178 | 61.78% |
| CYP inhibitory promiscuity | - | 0.8038 | 80.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7186 | 71.86% |
| Carcinogenicity (trinary) | Non-required | 0.5214 | 52.14% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9534 | 95.34% |
| Skin irritation | - | 0.7666 | 76.66% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6674 | 66.74% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8328 | 83.28% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5600 | 56.00% |
| Acute Oral Toxicity (c) | III | 0.5610 | 56.10% |
| Estrogen receptor binding | + | 0.5950 | 59.50% |
| Androgen receptor binding | - | 0.5403 | 54.03% |
| Thyroid receptor binding | + | 0.5675 | 56.75% |
| Glucocorticoid receptor binding | + | 0.6334 | 63.34% |
| Aromatase binding | - | 0.6326 | 63.26% |
| PPAR gamma | + | 0.6853 | 68.53% |
| Honey bee toxicity | - | 0.7567 | 75.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7745 | 77.45% |
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 | 98.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.63% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.98% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.99% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.57% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.03% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.32% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 83.42% | 88.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.45% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.25% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.89% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.30% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9889440 |
| LOTUS | LTS0019023 |
| wikiData | Q105309720 |