4,10-Dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione
| Internal ID | 99b3945c-3823-41b3-b807-f6189d195f5a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | 4,10-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H47NO4/c1-6-7-8-12-27-17-14-24(4)11-9-10-13-29(32)31(5)28(30(33)35-27)22-25-15-18-26(19-16-25)34-21-20-23(2)3/h15-16,18-20,24,27-28H,6-14,17,21-22H2,1-5H3 |
| InChI Key | IJMPIKIOJQQJCA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H47NO4 |
| Molecular Weight | 485.70 g/mol |
| Exact Mass | 485.35050898 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 6.88 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 4,10-Dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b72623b0-7fb2-11ee-a60e-594cd853d805.jpg "2D Structure of 4,10-Dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.5252 | 52.52% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6444 | 64.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.9234 | 92.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9945 | 99.45% |
| P-glycoprotein inhibitior | + | 0.8838 | 88.38% |
| P-glycoprotein substrate | + | 0.5830 | 58.30% |
| CYP3A4 substrate | + | 0.6901 | 69.01% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.8198 | 81.98% |
| CYP3A4 inhibition | + | 0.9269 | 92.69% |
| CYP2C9 inhibition | - | 0.7654 | 76.54% |
| CYP2C19 inhibition | + | 0.5784 | 57.84% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.6252 | 62.52% |
| CYP2C8 inhibition | + | 0.5137 | 51.37% |
| CYP inhibitory promiscuity | + | 0.5212 | 52.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5814 | 58.14% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9506 | 95.06% |
| Skin irritation | - | 0.8026 | 80.26% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.6515 | 65.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8272 | 82.72% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5593 | 55.93% |
| skin sensitisation | - | 0.8439 | 84.39% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7056 | 70.56% |
| Acute Oral Toxicity (c) | III | 0.6917 | 69.17% |
| Estrogen receptor binding | + | 0.7045 | 70.45% |
| Androgen receptor binding | + | 0.7616 | 76.16% |
| Thyroid receptor binding | - | 0.4894 | 48.94% |
| Glucocorticoid receptor binding | + | 0.6245 | 62.45% |
| Aromatase binding | - | 0.5136 | 51.36% |
| PPAR gamma | - | 0.5240 | 52.40% |
| Honey bee toxicity | - | 0.8972 | 89.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5609 | 56.09% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 | 99.03% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.92% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.62% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.28% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.08% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.87% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.45% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.62% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.95% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.07% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.93% | 95.89% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.87% | 96.37% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.75% | 94.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.05% | 93.67% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.89% | 93.65% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 80.70% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.21% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.18% | 96.12% |
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 | 162931949 |
| LOTUS | LTS0026532 |
| wikiData | Q104168855 |