(12-Acetyloxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl) octanoate
| Internal ID | 95bf9614-5d01-442d-ab59-0bc8e9bd43f5 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (12-acetyloxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl) octanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O6/c1-7-8-9-10-11-12-25(32)36-28-19(3)16-22-20(4)17-33-30(6)24(34-21(5)31)14-13-18(2)15-23-27(28)26(22)29(30)35-23/h13,19-20,22-24,26-29H,7-12,14-17H2,1-6H3 |
| InChI Key | PDBXHZDRJSYWRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (12-Acetyloxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl) octanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cc5b2d20-8535-11ee-803e-8f50498177a5.jpg "2D Structure of (12-Acetyloxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl) octanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | - | 0.6084 | 60.84% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7543 | 75.43% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.8195 | 81.95% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9294 | 92.94% |
| P-glycoprotein inhibitior | + | 0.7985 | 79.85% |
| P-glycoprotein substrate | + | 0.6653 | 66.53% |
| CYP3A4 substrate | + | 0.6937 | 69.37% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.7066 | 70.66% |
| CYP2C9 inhibition | - | 0.7836 | 78.36% |
| CYP2C19 inhibition | - | 0.8153 | 81.53% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.7142 | 71.42% |
| CYP2C8 inhibition | + | 0.6477 | 64.77% |
| CYP inhibitory promiscuity | - | 0.7779 | 77.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5238 | 52.38% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.5324 | 53.24% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7615 | 76.15% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.8747 | 87.47% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5493 | 54.93% |
| Acute Oral Toxicity (c) | III | 0.5586 | 55.86% |
| Estrogen receptor binding | + | 0.7994 | 79.94% |
| Androgen receptor binding | + | 0.6437 | 64.37% |
| Thyroid receptor binding | - | 0.5837 | 58.37% |
| Glucocorticoid receptor binding | + | 0.8298 | 82.98% |
| Aromatase binding | + | 0.7121 | 71.21% |
| PPAR gamma | + | 0.6138 | 61.38% |
| Honey bee toxicity | - | 0.7639 | 76.39% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7352 | 73.52% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 99.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.46% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.74% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.65% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.03% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.02% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.71% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.20% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.87% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.64% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.75% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.45% | 92.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.38% | 91.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.11% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.02% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.71% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.70% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.31% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.31% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.98% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.89% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.73% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.46% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.11% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.36% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.21% | 96.00% |
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 | 73698936 |
| LOTUS | LTS0037479 |
| wikiData | Q105206301 |