Libertellenone H
| Internal ID | 715843e8-7504-4801-8965-a159141d55aa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | [(1S,2S,5R,11R,12R,14R)-12-acetyloxy-5-ethenyl-2,9-dihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl]methyl 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O7/c1-7-23(5)8-9-26(31)17(12-23)19(28)20(29)21-24(6,13-32-22(30)14(2)3)18(33-15(4)27)10-16-11-25(16,21)26/h7,12,14,16,18,29,31H,1,8-11,13H2,2-6H3/t16-,18+,23-,24+,25-,26+/m0/s1 |
| InChI Key | JIDXGOZTLODFJW-FEWBMDKSSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H34O7 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEMBL4167396 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.5643 | 56.43% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8723 | 87.23% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8631 | 86.31% |
| OATP1B3 inhibitior | + | 0.8506 | 85.06% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6275 | 62.75% |
| BSEP inhibitior | + | 0.9580 | 95.80% |
| P-glycoprotein inhibitior | - | 0.4826 | 48.26% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6821 | 68.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8967 | 89.67% |
| CYP3A4 inhibition | - | 0.7429 | 74.29% |
| CYP2C9 inhibition | - | 0.5356 | 53.56% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.8091 | 80.91% |
| CYP2C8 inhibition | + | 0.4917 | 49.17% |
| CYP inhibitory promiscuity | - | 0.9171 | 91.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6954 | 69.54% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8865 | 88.65% |
| Skin irritation | + | 0.4926 | 49.26% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4946 | 49.46% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5401 | 54.01% |
| skin sensitisation | - | 0.8318 | 83.18% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5692 | 56.92% |
| Acute Oral Toxicity (c) | III | 0.6187 | 61.87% |
| Estrogen receptor binding | + | 0.8255 | 82.55% |
| Androgen receptor binding | + | 0.7059 | 70.59% |
| Thyroid receptor binding | + | 0.5784 | 57.84% |
| Glucocorticoid receptor binding | + | 0.7831 | 78.31% |
| Aromatase binding | + | 0.7349 | 73.49% |
| PPAR gamma | + | 0.6857 | 68.57% |
| Honey bee toxicity | - | 0.6363 | 63.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.35% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.50% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.21% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.87% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.66% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.55% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.81% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.81% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.90% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.79% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.42% | 91.07% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.29% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132472902 |
| LOTUS | LTS0205151 |
| wikiData | Q77518708 |