(5,8,11-Trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate
| Internal ID | c549098b-8bff-46a4-b265-408655fe5748 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-11-9-17-19-18-15(8-12(2)20(19)26-14(4)23)13(3)10-25-22(5,21(18)27-17)7-6-16(11)24/h12-13,15,17-21H,1,6-10H2,2-5H3 |
| InChI Key | RPKHAXXJGNCVSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5,8,11-Trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/048410b0-85fb-11ee-bfd8-33d36888a09f.jpg "2D Structure of (5,8,11-Trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.5820 | 58.20% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7596 | 75.96% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.8481 | 84.81% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6257 | 62.57% |
| P-glycoprotein inhibitior | + | 0.6042 | 60.42% |
| P-glycoprotein substrate | - | 0.6567 | 65.67% |
| CYP3A4 substrate | + | 0.6918 | 69.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.8145 | 81.45% |
| CYP2C9 inhibition | - | 0.8602 | 86.02% |
| CYP2C19 inhibition | - | 0.8789 | 87.89% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.6499 | 64.99% |
| CYP2C8 inhibition | - | 0.5967 | 59.67% |
| CYP inhibitory promiscuity | - | 0.9135 | 91.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5660 | 56.60% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.7666 | 76.66% |
| Skin irritation | - | 0.6081 | 60.81% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6952 | 69.52% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6389 | 63.89% |
| skin sensitisation | - | 0.8117 | 81.17% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6188 | 61.88% |
| Acute Oral Toxicity (c) | III | 0.4712 | 47.12% |
| Estrogen receptor binding | + | 0.8249 | 82.49% |
| Androgen receptor binding | + | 0.5618 | 56.18% |
| Thyroid receptor binding | + | 0.5715 | 57.15% |
| Glucocorticoid receptor binding | + | 0.6812 | 68.12% |
| Aromatase binding | + | 0.7372 | 73.72% |
| PPAR gamma | + | 0.6871 | 68.71% |
| Honey bee toxicity | - | 0.6360 | 63.60% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 97.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.30% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.32% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.38% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.35% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.42% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.31% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.99% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.94% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.77% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.70% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74000335 |
| LOTUS | LTS0256979 |
| wikiData | Q105242746 |