1-Oxoeudesm-7(11)-en-8,12-olide
| Internal ID | 58e1141f-70b6-49b5-ac24-48f2dc9a2520 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (4aS,5R,8aR,9aS)-3,5,8a-trimethyl-4a,5,6,7,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2,8-dione |
| SMILES (Canonical) | CC1CCC(=O)C2(C1CC3=C(C(=O)OC3C2)C)C |
| SMILES (Isomeric) | C[C@@H]1CCC(=O)[C@]2([C@H]1CC3=C(C(=O)O[C@H]3C2)C)C |
| InChI | InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h8,11-12H,4-7H2,1-3H3/t8-,11+,12+,15-/m1/s1 |
| InChI Key | YTCKQTWKHOQCJV-CNUFELBWSA-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 | 1.80 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 108044-20-8 |
| DTXSID90148369 |
| Naphtho(2,3-b)furan-2,8(4H,5H)-dione, 4a,6,7,8a,9,9a-hexahydro-3,5,8a-trimethyl-, (4aS-(4aalpha,5alpha,8abeta,9abeta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.8324 | 83.24% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7141 | 71.41% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.9335 | 93.35% |
| OATP1B3 inhibitior | + | 0.9735 | 97.35% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7675 | 76.75% |
| P-glycoprotein inhibitior | - | 0.8424 | 84.24% |
| P-glycoprotein substrate | - | 0.9032 | 90.32% |
| CYP3A4 substrate | + | 0.6131 | 61.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9026 | 90.26% |
| CYP3A4 inhibition | - | 0.6958 | 69.58% |
| CYP2C9 inhibition | - | 0.9335 | 93.35% |
| CYP2C19 inhibition | - | 0.7760 | 77.60% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.5226 | 52.26% |
| CYP2C8 inhibition | - | 0.7542 | 75.42% |
| CYP inhibitory promiscuity | - | 0.8616 | 86.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5076 | 50.76% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.7491 | 74.91% |
| Skin irritation | + | 0.5968 | 59.68% |
| Skin corrosion | - | 0.8860 | 88.60% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4367 | 43.67% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6583 | 65.83% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.4695 | 46.95% |
| Acute Oral Toxicity (c) | III | 0.7818 | 78.18% |
| Estrogen receptor binding | - | 0.7483 | 74.83% |
| Androgen receptor binding | + | 0.5759 | 57.59% |
| Thyroid receptor binding | - | 0.5426 | 54.26% |
| Glucocorticoid receptor binding | - | 0.5212 | 52.12% |
| Aromatase binding | - | 0.8104 | 81.04% |
| PPAR gamma | - | 0.5653 | 56.53% |
| Honey bee toxicity | - | 0.8887 | 88.87% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 90.93% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.53% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.43% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.68% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.05% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.09% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.29% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.22% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.83% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.56% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.74% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 183922 |
| LOTUS | LTS0217292 |
| wikiData | Q83013880 |