[(1S,5S,6R,9R,10R,13S,15S)-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-5-yl] 3-methylbutanoate
| Internal ID | 34c904c0-b320-4103-9fde-7e7e5b020e9b |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | [(1S,5S,6R,9R,10R,13S,15S)-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-5-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O5/c1-10(2)6-16(21)25-17-12-4-5-15-19(3)11-7-14(24-18(19)22)13(9-23-17)20(12,15)8-11/h9-12,14-15,17H,4-8H2,1-3H3/t11-,12+,14+,15+,17+,19-,20+/m1/s1 |
| InChI Key | KZTGWXQYFPOOFC-BVPYHSGDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,5S,6R,9R,10R,13S,15S)-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-5-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d196acc0-857a-11ee-8299-0b395073bbbc.jpg "2D Structure of [(1S,5S,6R,9R,10R,13S,15S)-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-5-yl] 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.5103 | 51.03% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7843 | 78.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8533 | 85.33% |
| OATP1B3 inhibitior | - | 0.2276 | 22.76% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5909 | 59.09% |
| P-glycoprotein substrate | - | 0.6241 | 62.41% |
| CYP3A4 substrate | + | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8559 | 85.59% |
| CYP3A4 inhibition | - | 0.7689 | 76.89% |
| CYP2C9 inhibition | - | 0.8199 | 81.99% |
| CYP2C19 inhibition | - | 0.9059 | 90.59% |
| CYP2D6 inhibition | - | 0.9516 | 95.16% |
| CYP1A2 inhibition | - | 0.8012 | 80.12% |
| CYP2C8 inhibition | - | 0.6843 | 68.43% |
| CYP inhibitory promiscuity | - | 0.8412 | 84.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6443 | 64.43% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9273 | 92.73% |
| Skin irritation | - | 0.5349 | 53.49% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | + | 0.5363 | 53.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5345 | 53.45% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5005 | 50.05% |
| skin sensitisation | - | 0.7660 | 76.60% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6540 | 65.40% |
| Acute Oral Toxicity (c) | III | 0.4881 | 48.81% |
| Estrogen receptor binding | + | 0.8156 | 81.56% |
| Androgen receptor binding | + | 0.6281 | 62.81% |
| Thyroid receptor binding | - | 0.4928 | 49.28% |
| Glucocorticoid receptor binding | + | 0.7555 | 75.55% |
| Aromatase binding | + | 0.5353 | 53.53% |
| PPAR gamma | - | 0.5071 | 50.71% |
| Honey bee toxicity | - | 0.8178 | 81.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.53% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.76% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.62% | 97.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.10% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.52% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.85% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.81% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.77% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.86% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.85% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.33% | 96.95% |
| PubChem | 162915884 |
| LOTUS | LTS0268151 |
| wikiData | Q105148429 |