Ethyl 5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
| Internal ID | fa237f81-00de-47c2-91fd-33c61b325eed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | ethyl 5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate |
| SMILES (Canonical) | CCOC(=O)C1C2C3(C=CCC2(C4C15CC(=C)C(C5)(CC4)O)OC3=O)C |
| SMILES (Isomeric) | CCOC(=O)C1C2C3(C=CCC2(C4C15CC(=C)C(C5)(CC4)O)OC3=O)C |
| InChI | InChI=1S/C21H26O5/c1-4-25-16(22)14-15-18(3)7-5-8-21(15,26-17(18)23)13-6-9-20(24)11-19(13,14)10-12(20)2/h5,7,13-15,24H,2,4,6,8-11H2,1,3H3 |
| InChI Key | QGOSIVIFCBWUBP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Ethyl 5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bac3d8b0-8623-11ee-bc13-d5308cd32a43.jpg "2D Structure of Ethyl 5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.5937 | 59.37% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8171 | 81.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.9677 | 96.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6320 | 63.20% |
| BSEP inhibitior | - | 0.7538 | 75.38% |
| P-glycoprotein inhibitior | - | 0.7763 | 77.63% |
| P-glycoprotein substrate | - | 0.7350 | 73.50% |
| CYP3A4 substrate | + | 0.6775 | 67.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7214 | 72.14% |
| CYP2C19 inhibition | - | 0.7263 | 72.63% |
| CYP2D6 inhibition | - | 0.9067 | 90.67% |
| CYP1A2 inhibition | - | 0.8333 | 83.33% |
| CYP2C8 inhibition | - | 0.5720 | 57.20% |
| CYP inhibitory promiscuity | - | 0.6876 | 68.76% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9506 | 95.06% |
| Skin irritation | - | 0.5940 | 59.40% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4036 | 40.36% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | + | 0.5682 | 56.82% |
| skin sensitisation | - | 0.8069 | 80.69% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6561 | 65.61% |
| Acute Oral Toxicity (c) | III | 0.5318 | 53.18% |
| Estrogen receptor binding | + | 0.8104 | 81.04% |
| Androgen receptor binding | + | 0.5248 | 52.48% |
| Thyroid receptor binding | + | 0.6123 | 61.23% |
| Glucocorticoid receptor binding | + | 0.8257 | 82.57% |
| Aromatase binding | + | 0.6494 | 64.94% |
| PPAR gamma | - | 0.5590 | 55.90% |
| Honey bee toxicity | - | 0.9027 | 90.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 96.55% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.04% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.93% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.88% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.66% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.54% | 96.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.89% | 97.28% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.26% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.11% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.30% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.73% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.90% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.41% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.35% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.20% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163048283 |
| LOTUS | LTS0026728 |
| wikiData | Q105220487 |