7-Fluoro-9-hydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
| Internal ID | 468d4bd2-58b0-44a8-b9f2-e66fa39e6e79 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 7-fluoro-9-hydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H27FO3/c1-10-11-5-6-12-18(2)7-4-8-19(3)14(18)13(24-17(19)23)16(22)20(12,9-11)15(10)21/h11-16,22H,1,4-9H2,2-3H3 |
| InChI Key | FIJZLOOHEQMRJW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H27FO3 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.19442288 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7-Fluoro-9-hydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/84a2a2f0-8533-11ee-bc9f-03e3b001a3bb.jpg "2D Structure of 7-Fluoro-9-hydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.6092 | 60.92% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6854 | 68.54% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.9187 | 91.87% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7058 | 70.58% |
| P-glycoprotein inhibitior | - | 0.7946 | 79.46% |
| P-glycoprotein substrate | - | 0.7368 | 73.68% |
| CYP3A4 substrate | + | 0.6131 | 61.31% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.7950 | 79.50% |
| CYP3A4 inhibition | - | 0.7210 | 72.10% |
| CYP2C9 inhibition | - | 0.7324 | 73.24% |
| CYP2C19 inhibition | - | 0.6835 | 68.35% |
| CYP2D6 inhibition | - | 0.8848 | 88.48% |
| CYP1A2 inhibition | - | 0.5662 | 56.62% |
| CYP2C8 inhibition | - | 0.7353 | 73.53% |
| CYP inhibitory promiscuity | - | 0.8431 | 84.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9438 | 94.38% |
| Carcinogenicity (trinary) | Non-required | 0.4795 | 47.95% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9625 | 96.25% |
| Skin irritation | - | 0.6095 | 60.95% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6342 | 63.42% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7292 | 72.92% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5879 | 58.79% |
| Acute Oral Toxicity (c) | III | 0.5311 | 53.11% |
| Estrogen receptor binding | + | 0.7184 | 71.84% |
| Androgen receptor binding | + | 0.6343 | 63.43% |
| Thyroid receptor binding | + | 0.6254 | 62.54% |
| Glucocorticoid receptor binding | + | 0.7981 | 79.81% |
| Aromatase binding | + | 0.6841 | 68.41% |
| PPAR gamma | + | 0.5715 | 57.15% |
| Honey bee toxicity | - | 0.8322 | 83.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.91% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.78% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.60% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.64% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.45% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.81% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.61% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.21% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.89% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.47% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.87% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.95% | 95.50% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.68% | 94.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.57% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.57% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.42% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.34% | 93.04% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 80.46% | 90.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163059282 |
| LOTUS | LTS0181596 |
| wikiData | Q104995747 |