Libertellenone D
| Internal ID | 523908f2-a9e4-46ef-a4c1-32a58cc428e8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | [(1S,2S,5R,11R,12R,14R)-5-ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O6/c1-5-19(3)6-7-22(27)14(10-19)16(25)17(26)18-20(4,11-28-12(2)23)15(24)8-13-9-21(13,18)22/h5,10,13,15,24,26-27H,1,6-9,11H2,2-4H3/t13-,15+,19-,20+,21-,22+/m0/s1 |
| InChI Key | FRVFBQZRKOWIAO-NIDNZAGZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| [(1S,2S,5R,11R,12R,14R)-5-ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl]methyl acetate |
| ((1S,2S,5R,11R,12R,14R)-5-ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo(8.5.0.01,14.02,7)pentadeca-6,9-dienyl)methyl acetate |
| ((1S,2S,5R,11R,12R,14R)-5-Ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxotetracyclo(8.5.0.0,.0,)pentadeca-6,9-dien-11-yl)methyl acetic acid |
| [(1S,2S,5R,11R,12R,14R)-5-Ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxotetracyclo[8.5.0.0,.0,]pentadeca-6,9-dien-11-yl]methyl acetic acid |
| RefChem:153345 |
| CHEBI:224194 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | - | 0.5424 | 54.24% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8482 | 84.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9045 | 90.45% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6797 | 67.97% |
| BSEP inhibitior | + | 0.9104 | 91.04% |
| P-glycoprotein inhibitior | - | 0.8406 | 84.06% |
| P-glycoprotein substrate | - | 0.5301 | 53.01% |
| CYP3A4 substrate | + | 0.6627 | 66.27% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8898 | 88.98% |
| CYP3A4 inhibition | - | 0.7012 | 70.12% |
| CYP2C9 inhibition | - | 0.7001 | 70.01% |
| CYP2C19 inhibition | - | 0.8523 | 85.23% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8137 | 81.37% |
| CYP2C8 inhibition | - | 0.5828 | 58.28% |
| CYP inhibitory promiscuity | - | 0.9325 | 93.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6932 | 69.32% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9316 | 93.16% |
| Skin irritation | + | 0.5605 | 56.05% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4115 | 41.15% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5012 | 50.12% |
| skin sensitisation | - | 0.8825 | 88.25% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5794 | 57.94% |
| Acute Oral Toxicity (c) | III | 0.5713 | 57.13% |
| Estrogen receptor binding | + | 0.8586 | 85.86% |
| Androgen receptor binding | + | 0.6951 | 69.51% |
| Thyroid receptor binding | + | 0.6045 | 60.45% |
| Glucocorticoid receptor binding | + | 0.8298 | 82.98% |
| Aromatase binding | + | 0.7594 | 75.94% |
| PPAR gamma | + | 0.7003 | 70.03% |
| Honey bee toxicity | - | 0.6868 | 68.68% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.06% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.94% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.99% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.74% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.25% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.13% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.45% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.98% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.73% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.91% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.48% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21778242 |
| LOTUS | LTS0131845 |
| wikiData | Q77573620 |