(5Z,9Z)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
| Internal ID | aac1c5a5-327e-4b66-bc6c-cd364f3b8b3e |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | (5Z,9Z)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one |
| SMILES (Canonical) | CC1=CCCC(=CCOC(=O)CC1)C |
| SMILES (Isomeric) | C/C/1=C/CC/C(=C\COC(=O)CC1)/C |
| InChI | InChI=1S/C12H18O2/c1-10-4-3-5-11(2)8-9-14-12(13)7-6-10/h4,8H,3,5-7,9H2,1-2H3/b10-4-,11-8- |
| InChI Key | LTKMOZLKRXORCG-MJCDIKNGSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C12H18O2 |
| Molecular Weight | 194.27 g/mol |
| Exact Mass | 194.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| NSC679291 |
| 86578-98-5 |
| 5,9-Dimethyloxacycloundeca-5,9-dien-2-one |
| 4,8-dimethyl-(e,e)-4,8-decadien-10-olide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.9174 | 91.74% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.4857 | 48.57% |
| OATP2B1 inhibitior | - | 0.8467 | 84.67% |
| OATP1B1 inhibitior | + | 0.9686 | 96.86% |
| OATP1B3 inhibitior | + | 0.9546 | 95.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7093 | 70.93% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.9769 | 97.69% |
| CYP3A4 substrate | - | 0.6491 | 64.91% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.8568 | 85.68% |
| CYP2C9 inhibition | - | 0.9179 | 91.79% |
| CYP2C19 inhibition | - | 0.8003 | 80.03% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9649 | 96.49% |
| CYP inhibitory promiscuity | - | 0.9343 | 93.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.6070 | 60.70% |
| Eye corrosion | - | 0.6054 | 60.54% |
| Eye irritation | + | 0.9017 | 90.17% |
| Skin irritation | - | 0.5864 | 58.64% |
| Skin corrosion | - | 0.9841 | 98.41% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5732 | 57.32% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.4857 | 48.57% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7542 | 75.42% |
| Acute Oral Toxicity (c) | III | 0.6019 | 60.19% |
| Estrogen receptor binding | - | 0.9670 | 96.70% |
| Androgen receptor binding | - | 0.8914 | 89.14% |
| Thyroid receptor binding | - | 0.8962 | 89.62% |
| Glucocorticoid receptor binding | - | 0.8626 | 86.26% |
| Aromatase binding | - | 0.8741 | 87.41% |
| PPAR gamma | - | 0.8263 | 82.63% |
| Honey bee toxicity | - | 0.9527 | 95.27% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9525 | 95.25% |
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 | 93.68% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.96% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.93% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.40% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.08% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.99% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 6477517 |
| LOTUS | LTS0007541 |
| wikiData | Q105156987 |