[1-(2-Acetyloxypropan-2-yl)-10-hydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
| Internal ID | 46fba72e-d892-4258-bc60-70316d85716b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | [1-(2-acetyloxypropan-2-yl)-10-hydroxy-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)OC(=O)C)OC(=O)C)(C)O |
| SMILES (Isomeric) | CC1CC=CC(CC(C2C(CCC2(C=C1)C)C(C)(C)OC(=O)C)OC(=O)C)(C)O |
| InChI | InChI=1S/C24H38O5/c1-16-9-8-12-24(7,27)15-20(28-17(2)25)21-19(22(4,5)29-18(3)26)11-14-23(21,6)13-10-16/h8,10,12-13,16,19-21,27H,9,11,14-15H2,1-7H3 |
| InChI Key | JRJQERYJSFEBBL-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 [1-(2-Acetyloxypropan-2-yl)-10-hydroxy-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/c07076f0-82aa-11ee-b7c4-a167d70174ef.jpg "2D Structure of [1-(2-Acetyloxypropan-2-yl)-10-hydroxy-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 | + | 0.5853 | 58.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6769 | 67.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9098 | 90.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5873 | 58.73% |
| P-glycoprotein inhibitior | + | 0.5887 | 58.87% |
| P-glycoprotein substrate | - | 0.6258 | 62.58% |
| CYP3A4 substrate | + | 0.6923 | 69.23% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.8735 | 87.35% |
| CYP2C9 inhibition | - | 0.8425 | 84.25% |
| CYP2C19 inhibition | - | 0.8524 | 85.24% |
| CYP2D6 inhibition | - | 0.9626 | 96.26% |
| CYP1A2 inhibition | - | 0.6385 | 63.85% |
| CYP2C8 inhibition | - | 0.6007 | 60.07% |
| CYP inhibitory promiscuity | - | 0.9852 | 98.52% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6293 | 62.93% |
| Eye corrosion | - | 0.9663 | 96.63% |
| Eye irritation | - | 0.9496 | 94.96% |
| Skin irritation | + | 0.6065 | 60.65% |
| Skin corrosion | - | 0.8909 | 89.09% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7866 | 78.66% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6650 | 66.50% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6292 | 62.92% |
| Acute Oral Toxicity (c) | III | 0.3698 | 36.98% |
| Estrogen receptor binding | + | 0.7608 | 76.08% |
| Androgen receptor binding | + | 0.5499 | 54.99% |
| Thyroid receptor binding | + | 0.7500 | 75.00% |
| Glucocorticoid receptor binding | + | 0.7874 | 78.74% |
| Aromatase binding | + | 0.5600 | 56.00% |
| PPAR gamma | + | 0.5798 | 57.98% |
| Honey bee toxicity | - | 0.6640 | 66.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9386 | 93.86% |
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 | 97.97% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.17% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.88% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.03% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.44% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.83% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.84% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.80% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.97% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.94% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.88% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.84% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.14% | 97.14% |
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 | 3963812 |
| LOTUS | LTS0162227 |
| wikiData | Q105133942 |