(1S,3R,9R,10R)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione
| Internal ID | 3320a0a8-b730-42d5-b743-d2f74e361733 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds |
| IUPAC Name | (1S,3R,9R,10R)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione |
| SMILES (Canonical) | CC1CC2C(O2)C(CC(=O)CC(=O)O1)OC |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2[C@@H](O2)[C@@H](CC(=O)CC(=O)O1)OC |
| InChI | InChI=1S/C11H16O5/c1-6-3-9-11(16-9)8(14-2)4-7(12)5-10(13)15-6/h6,8-9,11H,3-5H2,1-2H3/t6-,8-,9+,11+/m1/s1 |
| InChI Key | SYWGIHBTDUSGAL-CNABLZDZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H16O5 |
| Molecular Weight | 228.24 g/mol |
| Exact Mass | 228.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,3R,9R,10R)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1s3r9r10r-9-methoxy-3-methyl-411-dioxabicyclo810undecane-57-dione.jpg "2D Structure of (1S,3R,9R,10R)-9-methoxy-3-methyl-4,11-dioxabicyclo[8.1.0]undecane-5,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9693 | 96.93% |
| Caco-2 | + | 0.7654 | 76.54% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4890 | 48.90% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9272 | 92.72% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein inhibitior | - | 0.9095 | 90.95% |
| P-glycoprotein substrate | - | 0.8827 | 88.27% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8417 | 84.17% |
| CYP3A4 inhibition | - | 0.8385 | 83.85% |
| CYP2C9 inhibition | - | 0.9030 | 90.30% |
| CYP2C19 inhibition | - | 0.8667 | 86.67% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | - | 0.7341 | 73.41% |
| CYP2C8 inhibition | - | 0.9506 | 95.06% |
| CYP inhibitory promiscuity | - | 0.9853 | 98.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6836 | 68.36% |
| Eye corrosion | - | 0.9036 | 90.36% |
| Eye irritation | + | 0.6157 | 61.57% |
| Skin irritation | - | 0.7556 | 75.56% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | + | 0.5746 | 57.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7641 | 76.41% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.7157 | 71.57% |
| skin sensitisation | - | 0.7682 | 76.82% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6693 | 66.93% |
| Acute Oral Toxicity (c) | III | 0.5633 | 56.33% |
| Estrogen receptor binding | - | 0.6599 | 65.99% |
| Androgen receptor binding | - | 0.7783 | 77.83% |
| Thyroid receptor binding | - | 0.6050 | 60.50% |
| Glucocorticoid receptor binding | - | 0.4738 | 47.38% |
| Aromatase binding | - | 0.7272 | 72.72% |
| PPAR gamma | - | 0.5351 | 53.51% |
| Honey bee toxicity | - | 0.6161 | 61.61% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6460 | 64.60% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.30% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.40% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.40% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.35% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.69% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101635651 |
| LOTUS | LTS0184157 |
| wikiData | Q104402494 |