[(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate
| Internal ID | 6fe270bd-e0b5-4002-b1cb-31e5059e311a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-14(2)22(25)12-11-21(6)10-9-16(4)19(26-17(5)23)8-7-15(3)18(24)13-20(21)22/h7,9,14,19-20,25H,8,10-13H2,1-6H3/b15-7-,16-9+/t19-,20+,21-,22+/m0/s1 |
| InChI Key | LLFWQKZULMFCLD-JGDZUPOUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ab8f6e60-852f-11ee-a52e-fd8f5c54c624.jpg "2D Structure of [(3R,3aR,6Z,9S,10E,12aR)-3-hydroxy-6,10,12a-trimethyl-5-oxo-3-propan-2-yl-2,3a,4,8,9,12-hexahydro-1H-cyclopenta[11]annulen-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.5924 | 59.24% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8242 | 82.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | - | 0.2277 | 22.77% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.7954 | 79.54% |
| P-glycoprotein inhibitior | - | 0.6595 | 65.95% |
| P-glycoprotein substrate | - | 0.6582 | 65.82% |
| CYP3A4 substrate | + | 0.6347 | 63.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9177 | 91.77% |
| CYP3A4 inhibition | - | 0.8322 | 83.22% |
| CYP2C9 inhibition | - | 0.7835 | 78.35% |
| CYP2C19 inhibition | - | 0.8680 | 86.80% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.7189 | 71.89% |
| CYP2C8 inhibition | - | 0.7865 | 78.65% |
| CYP inhibitory promiscuity | - | 0.9570 | 95.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6537 | 65.37% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | + | 0.6805 | 68.05% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7542 | 75.42% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5793 | 57.93% |
| skin sensitisation | - | 0.6062 | 60.62% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7039 | 70.39% |
| Acute Oral Toxicity (c) | III | 0.4802 | 48.02% |
| Estrogen receptor binding | + | 0.6327 | 63.27% |
| Androgen receptor binding | - | 0.5344 | 53.44% |
| Thyroid receptor binding | + | 0.6337 | 63.37% |
| Glucocorticoid receptor binding | + | 0.6114 | 61.14% |
| Aromatase binding | + | 0.5628 | 56.28% |
| PPAR gamma | + | 0.7669 | 76.69% |
| Honey bee toxicity | - | 0.7412 | 74.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6850 | 68.50% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.21% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.23% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.58% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.58% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.30% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.17% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.92% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.45% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.52% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.39% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.28% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.15% | 90.00% |
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 | 23428013 |
| LOTUS | LTS0204649 |
| wikiData | Q105153502 |