[1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate
| Internal ID | 77ce7710-0dee-44ec-a038-a6291f417e23 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | [1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O3/c1-15-8-7-9-16(2)14-19(25-17(3)23)20-18(21(4,5)24)11-13-22(20,6)12-10-15/h9-10,12,15,18-20,24H,7-8,11,13-14H2,1-6H3 |
| InChI Key | QPIUBKNTZMBLLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5cb00820-81dd-11ee-b15f-190e32364d6d.jpg "2D Structure of [1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.7331 | 73.31% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8020 | 80.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.8853 | 88.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5303 | 53.03% |
| P-glycoprotein inhibitior | - | 0.7245 | 72.45% |
| P-glycoprotein substrate | - | 0.6859 | 68.59% |
| CYP3A4 substrate | + | 0.6598 | 65.98% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.8544 | 85.44% |
| CYP2C9 inhibition | - | 0.6799 | 67.99% |
| CYP2C19 inhibition | - | 0.6843 | 68.43% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.6412 | 64.12% |
| CYP2C8 inhibition | + | 0.4687 | 46.87% |
| CYP inhibitory promiscuity | - | 0.9211 | 92.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5118 | 51.18% |
| Eye corrosion | - | 0.9748 | 97.48% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | + | 0.6129 | 61.29% |
| Skin corrosion | - | 0.9722 | 97.22% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7663 | 76.63% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5877 | 58.77% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6149 | 61.49% |
| Estrogen receptor binding | + | 0.6068 | 60.68% |
| Androgen receptor binding | - | 0.4900 | 49.00% |
| Thyroid receptor binding | + | 0.6733 | 67.33% |
| Glucocorticoid receptor binding | + | 0.7591 | 75.91% |
| Aromatase binding | - | 0.6234 | 62.34% |
| PPAR gamma | + | 0.5744 | 57.44% |
| Honey bee toxicity | - | 0.7338 | 73.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 | 98.89% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.14% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.87% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.22% | 90.93% |
| CHEMBL5028 | O14672 | ADAM10 | 84.15% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.11% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.82% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.32% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.27% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.10% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.68% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.58% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 324969 |
| LOTUS | LTS0002771 |
| wikiData | Q105225411 |