[(3R,3aS,4S,6E,9R,10R,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate
| Internal ID | a233f1aa-da90-4e4f-8d0d-113f19ad6360 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | [(3R,3aS,4S,6E,9R,10R,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O4/c1-14-7-8-19(26-16(3)23)15(2)9-11-22(6)12-10-17(21(4,5)25)20(22)18(24)13-14/h7,9,11,15,17-20,24-25H,8,10,12-13H2,1-6H3/b11-9+,14-7+/t15-,17-,18+,19-,20-,22+/m1/s1 |
| InChI Key | LDLGSJAYMQJUJA-RYSUCXQGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3R,3aS,4S,6E,9R,10R,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9d147a10-8442-11ee-afd8-c3185c42fdb3.jpg "2D Structure of [(3R,3aS,4S,6E,9R,10R,11E,12aR)-4-hydroxy-3-(2-hydroxypropan-2-yl)-6,10,12a-trimethyl-2,3,3a,4,5,8,9,10-octahydro-1H-cyclopenta[11]annulen-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.5573 | 55.73% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7874 | 78.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | - | 0.2460 | 24.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | + | 0.8927 | 89.27% |
| P-glycoprotein inhibitior | - | 0.7744 | 77.44% |
| P-glycoprotein substrate | - | 0.5992 | 59.92% |
| CYP3A4 substrate | + | 0.6914 | 69.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8733 | 87.33% |
| CYP3A4 inhibition | - | 0.8359 | 83.59% |
| CYP2C9 inhibition | - | 0.7871 | 78.71% |
| CYP2C19 inhibition | - | 0.8743 | 87.43% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | - | 0.6539 | 65.39% |
| CYP2C8 inhibition | - | 0.5952 | 59.52% |
| CYP inhibitory promiscuity | - | 0.9203 | 92.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6359 | 63.59% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9572 | 95.72% |
| Skin irritation | + | 0.6694 | 66.94% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8158 | 81.58% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.5794 | 57.94% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5719 | 57.19% |
| Acute Oral Toxicity (c) | III | 0.4273 | 42.73% |
| Estrogen receptor binding | + | 0.7725 | 77.25% |
| Androgen receptor binding | + | 0.5196 | 51.96% |
| Thyroid receptor binding | + | 0.6476 | 64.76% |
| Glucocorticoid receptor binding | + | 0.7521 | 75.21% |
| Aromatase binding | + | 0.5823 | 58.23% |
| PPAR gamma | - | 0.5142 | 51.42% |
| Honey bee toxicity | - | 0.7799 | 77.99% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.37% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.11% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.61% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 84.40% | 97.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.04% | 97.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.03% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.95% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.73% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.31% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.22% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.42% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.31% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.11% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.72% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
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 | 162848645 |
| LOTUS | LTS0113584 |
| wikiData | Q105150269 |