(15-Hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate
| Internal ID | da4fda5c-8d5f-46d8-8ce1-e81f6143d268 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (15-hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate |
| SMILES (Canonical) | CC1CC2C(COC3(CCC(=O)C(CC4C(C2C3O4)C1OC(=O)C)(C)O)C)C |
| SMILES (Isomeric) | CC1CC2C(COC3(CCC(=O)C(CC4C(C2C3O4)C1OC(=O)C)(C)O)C)C |
| InChI | InChI=1S/C22H34O6/c1-11-8-14-12(2)10-26-22(5)7-6-16(24)21(4,25)9-15-18(17(14)20(22)28-15)19(11)27-13(3)23/h11-12,14-15,17-20,25H,6-10H2,1-5H3 |
| InChI Key | XZPFJFYBJFLLCW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (15-Hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/35b55640-8674-11ee-b751-f1453e14fde5.jpg "2D Structure of (15-Hydroxy-5,8,11,15-tetramethyl-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | - | 0.5468 | 54.68% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7650 | 76.50% |
| OATP2B1 inhibitior | - | 0.8658 | 86.58% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6864 | 68.64% |
| BSEP inhibitior | + | 0.7057 | 70.57% |
| P-glycoprotein inhibitior | - | 0.4607 | 46.07% |
| P-glycoprotein substrate | - | 0.6645 | 66.45% |
| CYP3A4 substrate | + | 0.6919 | 69.19% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | - | 0.8199 | 81.99% |
| CYP2C9 inhibition | - | 0.8087 | 80.87% |
| CYP2C19 inhibition | - | 0.8462 | 84.62% |
| CYP2D6 inhibition | - | 0.9724 | 97.24% |
| CYP1A2 inhibition | - | 0.8021 | 80.21% |
| CYP2C8 inhibition | - | 0.6827 | 68.27% |
| CYP inhibitory promiscuity | - | 0.9834 | 98.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5884 | 58.84% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9082 | 90.82% |
| Skin irritation | - | 0.6006 | 60.06% |
| Skin corrosion | - | 0.9092 | 90.92% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3900 | 39.00% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6055 | 60.55% |
| skin sensitisation | - | 0.9257 | 92.57% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5569 | 55.69% |
| Acute Oral Toxicity (c) | III | 0.3314 | 33.14% |
| Estrogen receptor binding | + | 0.7950 | 79.50% |
| Androgen receptor binding | + | 0.5812 | 58.12% |
| Thyroid receptor binding | + | 0.6465 | 64.65% |
| Glucocorticoid receptor binding | + | 0.6690 | 66.90% |
| Aromatase binding | + | 0.7353 | 73.53% |
| PPAR gamma | + | 0.5289 | 52.89% |
| Honey bee toxicity | - | 0.7362 | 73.62% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9362 | 93.62% |
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 | 96.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.34% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.11% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.31% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.29% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.15% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.97% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.17% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.80% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.05% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.79% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.48% | 94.00% |
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 | 162843688 |
| LOTUS | LTS0184850 |
| wikiData | Q105345094 |