2,9-Epoxylactarotropone
| Internal ID | cb173fad-1564-47ef-8602-2e1b1d122273 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,10R)-9,12,12-trimethyl-5,14-dioxatetracyclo[8.3.1.01,10.03,7]tetradeca-3(7),8-diene-2,6-dione |
| SMILES (Canonical) | CC1=CC2=C(COC2=O)C(=O)C34C1(O3)CC(C4)(C)C |
| SMILES (Isomeric) | CC1=CC2=C(COC2=O)C(=O)[C@@]34[C@@]1(O3)CC(C4)(C)C |
| InChI | InChI=1S/C15H16O4/c1-8-4-9-10(5-18-12(9)17)11(16)15-7-13(2,3)6-14(8,15)19-15/h4H,5-7H2,1-3H3/t14-,15+/m1/s1 |
| InChI Key | GAHRBGRFTWEZNA-CABCVRRESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H16O4 |
| Molecular Weight | 260.28 g/mol |
| Exact Mass | 260.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1R,10R)-9,12,12-trimethyl-5,14-dioxatetracyclo[8.3.1.01,10.03,7]tetradeca-3(7),8-diene-2,6-dione |
| (1R,10R)-9,12,12-trimethyl-5,14-dioxatetracyclo(8.3.1.01,10.03,7)tetradeca-3(7),8-diene-2,6-dione |
| RefChem:83606 |
| CHEBI:201105 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.7092 | 70.92% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7676 | 76.76% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9367 | 93.67% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8361 | 83.61% |
| P-glycoprotein inhibitior | - | 0.8905 | 89.05% |
| P-glycoprotein substrate | - | 0.8943 | 89.43% |
| CYP3A4 substrate | + | 0.5182 | 51.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.8447 | 84.47% |
| CYP2C9 inhibition | - | 0.8310 | 83.10% |
| CYP2C19 inhibition | - | 0.8710 | 87.10% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.7904 | 79.04% |
| CYP2C8 inhibition | - | 0.9215 | 92.15% |
| CYP inhibitory promiscuity | - | 0.9410 | 94.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5804 | 58.04% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.6828 | 68.28% |
| Skin irritation | - | 0.6670 | 66.70% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7101 | 71.01% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7301 | 73.01% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7073 | 70.73% |
| Acute Oral Toxicity (c) | III | 0.4560 | 45.60% |
| Estrogen receptor binding | + | 0.5491 | 54.91% |
| Androgen receptor binding | + | 0.7605 | 76.05% |
| Thyroid receptor binding | + | 0.5664 | 56.64% |
| Glucocorticoid receptor binding | - | 0.5469 | 54.69% |
| Aromatase binding | - | 0.5535 | 55.35% |
| PPAR gamma | + | 0.6688 | 66.88% |
| Honey bee toxicity | - | 0.9144 | 91.44% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.42% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.47% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.72% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.48% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.13% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.40% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.11% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584232 |
| LOTUS | LTS0192565 |
| wikiData | Q77281252 |