Lemnal-1(10)-Ene-2,12-Dione
| Internal ID | f4fc774c-f245-4c96-a175-48d196ed6118 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-3a,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,12-13H,4-6H2,1-3H3/t8-,9-,12-,13-,15+/m0/s1 |
| InChI Key | FDXWIBXGNSYWLQ-GLBWXDBNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL510935 |
| (1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-3a,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2,7-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8766 | 87.66% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7007 | 70.07% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9712 | 97.12% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9028 | 90.28% |
| P-glycoprotein inhibitior | - | 0.8431 | 84.31% |
| P-glycoprotein substrate | - | 0.8197 | 81.97% |
| CYP3A4 substrate | + | 0.5677 | 56.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9026 | 90.26% |
| CYP3A4 inhibition | - | 0.7695 | 76.95% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.8324 | 83.24% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | + | 0.6042 | 60.42% |
| CYP2C8 inhibition | - | 0.8744 | 87.44% |
| CYP inhibitory promiscuity | - | 0.8427 | 84.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4739 | 47.39% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | + | 0.6130 | 61.30% |
| Skin corrosion | - | 0.8232 | 82.32% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4686 | 46.86% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | - | 0.5860 | 58.60% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7953 | 79.53% |
| Acute Oral Toxicity (c) | III | 0.7697 | 76.97% |
| Estrogen receptor binding | + | 0.6148 | 61.48% |
| Androgen receptor binding | + | 0.6970 | 69.70% |
| Thyroid receptor binding | - | 0.7053 | 70.53% |
| Glucocorticoid receptor binding | - | 0.5187 | 51.87% |
| Aromatase binding | - | 0.6405 | 64.05% |
| PPAR gamma | - | 0.5261 | 52.61% |
| Honey bee toxicity | - | 0.8580 | 85.80% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 | 93.25% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.64% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.88% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.74% | 93.40% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.87% | 94.80% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.80% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.42% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.77% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.34% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.69% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.08% | 92.94% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.94% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.84% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21585566 |
| LOTUS | LTS0116582 |
| wikiData | Q104993853 |