[(1R,2R,3S,4S,5S,7R,8S,11S,17R)-5,8,11-trimethyl-15-methylidene-12-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
| Internal ID | 10734f2d-fbf6-4b1b-9444-ec6ec39b225d |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1R,2R,3S,4S,5S,7R,8S,11S,17R)-5,8,11-trimethyl-15-methylidene-12-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O5/c1-6-7-19(26)29-22-14(3)11-16-15(4)12-27-24(5)18(25)9-8-13(2)10-17-21(22)20(16)23(24)28-17/h14-17,20-23H,2,6-12H2,1,3-5H3/t14-,15+,16+,17+,20+,21+,22-,23+,24+/m0/s1 |
| InChI Key | ZVNPGFHUFODMEX-IONUFEFZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3S,4S,5S,7R,8S,11S,17R)-5,8,11-trimethyl-15-methylidene-12-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6cd0f710-8573-11ee-894d-9b5e07bd33fb.jpg "2D Structure of [(1R,2R,3S,4S,5S,7R,8S,11S,17R)-5,8,11-trimethyl-15-methylidene-12-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.5714 | 57.14% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7096 | 70.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8167 | 81.67% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.5996 | 59.96% |
| P-glycoprotein inhibitior | + | 0.5938 | 59.38% |
| P-glycoprotein substrate | + | 0.5896 | 58.96% |
| CYP3A4 substrate | + | 0.6732 | 67.32% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8512 | 85.12% |
| CYP3A4 inhibition | - | 0.6276 | 62.76% |
| CYP2C9 inhibition | - | 0.7765 | 77.65% |
| CYP2C19 inhibition | - | 0.7772 | 77.72% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.6639 | 66.39% |
| CYP2C8 inhibition | - | 0.5627 | 56.27% |
| CYP inhibitory promiscuity | - | 0.7994 | 79.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5504 | 55.04% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8535 | 85.35% |
| Skin irritation | - | 0.5191 | 51.91% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6485 | 64.85% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5218 | 52.18% |
| skin sensitisation | - | 0.8502 | 85.02% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5881 | 58.81% |
| Acute Oral Toxicity (c) | III | 0.5887 | 58.87% |
| Estrogen receptor binding | + | 0.8239 | 82.39% |
| Androgen receptor binding | - | 0.4839 | 48.39% |
| Thyroid receptor binding | + | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | + | 0.7846 | 78.46% |
| Aromatase binding | + | 0.6926 | 69.26% |
| PPAR gamma | + | 0.5758 | 57.58% |
| Honey bee toxicity | - | 0.7287 | 72.87% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 98.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.06% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.95% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.78% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.68% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.54% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.68% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.61% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.30% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.13% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.64% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.25% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.15% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.58% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.24% | 95.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.91% | 82.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.45% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.22% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.89% | 89.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.07% | 94.33% |
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 | 162880418 |
| LOTUS | LTS0079412 |
| wikiData | Q105384463 |