[(1R,2R,4R,5S,8R,13S,14S,17S,18R,20R)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
| Internal ID | 4d7c7a7b-e08d-48c5-8c0c-507e742c523e |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(1R,2R,4R,5S,8R,13S,14S,17S,18R,20R)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCC3C2(CCC4C3(CCCC4(C)C)C)C)C5OC6C1(O5)CC(=O)O6 |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@H](CC[C@H]3[C@]2(CC[C@H]4[C@@]3(CCCC4(C)C)C)C)[C@H]5O[C@H]6[C@@]1(O5)CC(=O)O6 |
| InChI | InChI=1S/C27H40O6/c1-15(28)30-20-13-17-16(22-32-23-27(20,33-22)14-21(29)31-23)7-8-19-25(17,4)12-9-18-24(2,3)10-6-11-26(18,19)5/h16-20,22-23H,6-14H2,1-5H3/t16-,17+,18+,19-,20+,22-,23-,25-,26-,27+/m0/s1 |
| InChI Key | CWBFEEAOFCIILT-YPUKCPPXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O6 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4R,5S,8R,13S,14S,17S,18R,20R)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c305ee30-7fa4-11ee-ac0b-c966787753b9.jpg "2D Structure of [(1R,2R,4R,5S,8R,13S,14S,17S,18R,20R)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | - | 0.6248 | 62.48% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7143 | 71.43% |
| OATP2B1 inhibitior | - | 0.7251 | 72.51% |
| OATP1B1 inhibitior | + | 0.8365 | 83.65% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9379 | 93.79% |
| P-glycoprotein inhibitior | + | 0.6492 | 64.92% |
| P-glycoprotein substrate | - | 0.8134 | 81.34% |
| CYP3A4 substrate | + | 0.7210 | 72.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.9049 | 90.49% |
| CYP2C9 inhibition | - | 0.7982 | 79.82% |
| CYP2C19 inhibition | - | 0.7072 | 70.72% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.8570 | 85.70% |
| CYP2C8 inhibition | + | 0.6081 | 60.81% |
| CYP inhibitory promiscuity | - | 0.9594 | 95.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5962 | 59.62% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.8582 | 85.82% |
| Skin irritation | - | 0.7183 | 71.83% |
| Skin corrosion | - | 0.8512 | 85.12% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4875 | 48.75% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8393 | 83.93% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7764 | 77.64% |
| Acute Oral Toxicity (c) | III | 0.5630 | 56.30% |
| Estrogen receptor binding | + | 0.8348 | 83.48% |
| Androgen receptor binding | + | 0.7001 | 70.01% |
| Thyroid receptor binding | + | 0.5729 | 57.29% |
| Glucocorticoid receptor binding | + | 0.7675 | 76.75% |
| Aromatase binding | + | 0.7182 | 71.82% |
| PPAR gamma | + | 0.7199 | 71.99% |
| Honey bee toxicity | - | 0.7317 | 73.17% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 | 97.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.06% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.70% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.34% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.16% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.37% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.62% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.69% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.10% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.35% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.95% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.01% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.51% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.38% | 96.77% |
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 | 162918755 |
| LOTUS | LTS0269519 |
| wikiData | Q104971137 |