[10-Acetyloxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
| Internal ID | 25b8d434-601c-4886-a725-47459ca6c5d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | [10-acetyloxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate |
| SMILES (Canonical) | CC1CC=CC(CC(C2C(CCC2(C=C1)C)C(C)(C)O)OC(=O)C)(C)OC(=O)C |
| SMILES (Isomeric) | CC1CC=CC(CC(C2C(CCC2(C=C1)C)C(C)(C)O)OC(=O)C)(C)OC(=O)C |
| InChI | InChI=1S/C24H38O5/c1-16-9-8-12-24(7,29-18(3)26)15-20(28-17(2)25)21-19(22(4,5)27)11-14-23(21,6)13-10-16/h8,10,12-13,16,19-21,27H,9,11,14-15H2,1-7H3 |
| InChI Key | GUBKYEIHAMSZRO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [10-Acetyloxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/736d03c0-8541-11ee-89e7-191dd57b7889.jpg "2D Structure of [10-Acetyloxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.5894 | 58.94% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7768 | 77.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8819 | 88.19% |
| OATP1B3 inhibitior | + | 0.8594 | 85.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | + | 0.5790 | 57.90% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6325 | 63.25% |
| CYP3A4 substrate | + | 0.6822 | 68.22% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.8881 | 88.81% |
| CYP2C9 inhibition | - | 0.8021 | 80.21% |
| CYP2C19 inhibition | - | 0.8263 | 82.63% |
| CYP2D6 inhibition | - | 0.9668 | 96.68% |
| CYP1A2 inhibition | - | 0.5703 | 57.03% |
| CYP2C8 inhibition | + | 0.4812 | 48.12% |
| CYP inhibitory promiscuity | - | 0.9830 | 98.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5944 | 59.44% |
| Eye corrosion | - | 0.9634 | 96.34% |
| Eye irritation | - | 0.9552 | 95.52% |
| Skin irritation | + | 0.5126 | 51.26% |
| Skin corrosion | - | 0.9018 | 90.18% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8252 | 82.52% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5196 | 51.96% |
| skin sensitisation | - | 0.6855 | 68.55% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6086 | 60.86% |
| Acute Oral Toxicity (c) | III | 0.4265 | 42.65% |
| Estrogen receptor binding | + | 0.6814 | 68.14% |
| Androgen receptor binding | + | 0.5511 | 55.11% |
| Thyroid receptor binding | + | 0.6423 | 64.23% |
| Glucocorticoid receptor binding | + | 0.7256 | 72.56% |
| Aromatase binding | + | 0.6243 | 62.43% |
| PPAR gamma | - | 0.4909 | 49.09% |
| Honey bee toxicity | - | 0.7106 | 71.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9652 | 96.52% |
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 | 98.49% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.23% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.56% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.26% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.03% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.76% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.95% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.33% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.12% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.11% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.55% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.41% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.39% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3928656 |
| LOTUS | LTS0261513 |
| wikiData | Q105019950 |