(10,11-Diacetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl) acetate
| Internal ID | 8ab69ccf-2903-4276-99ae-072b73c9edde |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (10,11-diacetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O9/c1-12(2)18-19-20(17-11-13(3)26(30)10-9-24(7,35-26)22(19)33-17)25(8,34-16(6)29)23(32-15(5)28)21(18)31-14(4)27/h12-13,17-23,30H,9-11H2,1-8H3 |
| InChI Key | WRZKDPHTWGXIOD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O9 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (10,11-Diacetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b805eae0-870c-11ee-8804-c95473c7d3aa.jpg "2D Structure of (10,11-Diacetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-12-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9707 | 97.07% |
| Caco-2 | - | 0.6625 | 66.25% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7961 | 79.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | + | 0.7924 | 79.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.7456 | 74.56% |
| P-glycoprotein inhibitior | + | 0.6822 | 68.22% |
| P-glycoprotein substrate | - | 0.5879 | 58.79% |
| CYP3A4 substrate | + | 0.6789 | 67.89% |
| CYP2C9 substrate | - | 0.6154 | 61.54% |
| CYP2D6 substrate | - | 0.8639 | 86.39% |
| CYP3A4 inhibition | - | 0.6957 | 69.57% |
| CYP2C9 inhibition | - | 0.8208 | 82.08% |
| CYP2C19 inhibition | - | 0.7829 | 78.29% |
| CYP2D6 inhibition | - | 0.9700 | 97.00% |
| CYP1A2 inhibition | - | 0.7759 | 77.59% |
| CYP2C8 inhibition | - | 0.6207 | 62.07% |
| CYP inhibitory promiscuity | - | 0.9816 | 98.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5831 | 58.31% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9152 | 91.52% |
| Skin irritation | - | 0.5144 | 51.44% |
| Skin corrosion | - | 0.8255 | 82.55% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5510 | 55.10% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5449 | 54.49% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4901 | 49.01% |
| Acute Oral Toxicity (c) | III | 0.3326 | 33.26% |
| Estrogen receptor binding | + | 0.8064 | 80.64% |
| Androgen receptor binding | + | 0.5610 | 56.10% |
| Thyroid receptor binding | + | 0.5342 | 53.42% |
| Glucocorticoid receptor binding | + | 0.6157 | 61.57% |
| Aromatase binding | + | 0.6910 | 69.10% |
| PPAR gamma | + | 0.6932 | 69.32% |
| Honey bee toxicity | - | 0.6662 | 66.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.9549 | 95.49% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.03% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.02% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.83% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.68% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.57% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.56% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.34% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.78% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.55% | 98.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.88% | 95.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.31% | 82.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.12% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.43% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.25% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.01% | 96.95% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 82.60% | 97.63% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.59% | 95.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.24% | 92.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.01% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.55% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.17% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.10% | 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 | 73836828 |
| LOTUS | LTS0031113 |
| wikiData | Q104667747 |