Methyl 11-(fluoromethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
| Internal ID | 1a605650-6d30-4ee7-9129-a9ffaf76394a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 11-(fluoromethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H25FO4/c1-11-8-19-9-12(11)4-5-13(19)20-7-3-6-18(10-21,17(23)25-20)15(20)14(19)16(22)24-2/h12-15H,1,3-10H2,2H3 |
| InChI Key | GTTGJFGTOPQRLF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25FO4 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.17368744 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 11-(fluoromethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ab2dc420-855a-11ee-941f-55f6ffd044c9.jpg "2D Structure of Methyl 11-(fluoromethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.5723 | 57.23% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8074 | 80.74% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.9522 | 95.22% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7164 | 71.64% |
| P-glycoprotein inhibitior | - | 0.7648 | 76.48% |
| P-glycoprotein substrate | - | 0.6222 | 62.22% |
| CYP3A4 substrate | + | 0.6622 | 66.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.6235 | 62.35% |
| CYP2C9 inhibition | - | 0.7352 | 73.52% |
| CYP2C19 inhibition | - | 0.6096 | 60.96% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.6927 | 69.27% |
| CYP2C8 inhibition | + | 0.5559 | 55.59% |
| CYP inhibitory promiscuity | - | 0.7334 | 73.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9561 | 95.61% |
| Carcinogenicity (trinary) | Non-required | 0.5481 | 54.81% |
| Eye corrosion | - | 0.9634 | 96.34% |
| Eye irritation | - | 0.7941 | 79.41% |
| Skin irritation | - | 0.7689 | 76.89% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5670 | 56.70% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.7438 | 74.38% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7250 | 72.50% |
| Acute Oral Toxicity (c) | III | 0.5559 | 55.59% |
| Estrogen receptor binding | + | 0.8286 | 82.86% |
| Androgen receptor binding | + | 0.6642 | 66.42% |
| Thyroid receptor binding | + | 0.5894 | 58.94% |
| Glucocorticoid receptor binding | + | 0.6857 | 68.57% |
| Aromatase binding | + | 0.5817 | 58.17% |
| PPAR gamma | - | 0.4881 | 48.81% |
| Honey bee toxicity | - | 0.8472 | 84.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 96.54% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.40% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.84% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.51% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.09% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.87% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.08% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.68% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.46% | 97.28% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.06% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.98% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.69% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.49% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.47% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.67% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.10% | 93.67% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.17% | 96.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.10% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.29% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162981865 |
| LOTUS | LTS0073797 |
| wikiData | Q105019405 |