(1-hydroxy-3a,6,10-trimethyl-11-oxo-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-yl) acetate
| Internal ID | 200ecf4e-aaaf-4613-9933-9d4602adc7f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (1-hydroxy-3a,6,10-trimethyl-11-oxo-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-yl) acetate |
| SMILES (Canonical) | CC1=CC(C2(CCC(C2CC(=O)C(=CCC1)C)(C(C)C)O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=CC(C2(CCC(C2CC(=O)C(=CCC1)C)(C(C)C)O)C)OC(=O)C |
| InChI | InChI=1S/C22H34O4/c1-14(2)22(25)11-10-21(6)19(22)13-18(24)16(4)9-7-8-15(3)12-20(21)26-17(5)23/h9,12,14,19-20,25H,7-8,10-11,13H2,1-6H3 |
| InChI Key | CSKGQQSOYCXIQV-UHFFFAOYSA-N |
| Popularity | 0 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 (1-hydroxy-3a,6,10-trimethyl-11-oxo-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/781a48f0-85b2-11ee-843a-b1d5f6082fbb.jpg "2D Structure of (1-hydroxy-3a,6,10-trimethyl-11-oxo-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.8163 | 81.63% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8242 | 82.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | - | 0.2277 | 22.77% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.7827 | 78.27% |
| P-glycoprotein inhibitior | - | 0.5654 | 56.54% |
| P-glycoprotein substrate | - | 0.7336 | 73.36% |
| CYP3A4 substrate | + | 0.6453 | 64.53% |
| 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 | - | 0.8105 | 81.05% |
| CYP inhibitory promiscuity | - | 0.9570 | 95.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6537 | 65.37% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | + | 0.6805 | 68.05% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6512 | 65.12% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6102 | 61.02% |
| 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 | + | 0.6008 | 60.08% |
| Acute Oral Toxicity (c) | III | 0.4802 | 48.02% |
| Estrogen receptor binding | + | 0.7016 | 70.16% |
| Androgen receptor binding | + | 0.5285 | 52.85% |
| Thyroid receptor binding | + | 0.6338 | 63.38% |
| Glucocorticoid receptor binding | + | 0.5780 | 57.80% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6807 | 68.07% |
| Honey bee toxicity | - | 0.7614 | 76.14% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.83% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.16% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.86% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.18% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.24% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.50% | 82.69% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.01% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.21% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.68% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.96% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.76% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.66% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.41% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.18% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051613 |
| LOTUS | LTS0090072 |
| wikiData | Q104969373 |