5,5-Dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
| Internal ID | e1fe3471-657f-42aa-96b5-8c8d26292baa |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-5-13(2)6-7-24-18-21-12-20(21,17(23)25-18)9-14-8-19(3,4)10-15(14)16(21)11-22/h11,13-14,18H,5-10,12H2,1-4H3 |
| InChI Key | CERWTWXWRVGAAK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 5,5-Dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/c9519170-7fc0-11ee-95c8-f7a54ed9a480.jpg "2D Structure of 5,5-Dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.7264 | 72.64% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7351 | 73.51% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8450 | 84.50% |
| P-glycoprotein inhibitior | - | 0.4648 | 46.48% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6366 | 63.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.8372 | 83.72% |
| CYP2C9 inhibition | - | 0.5958 | 59.58% |
| CYP2C19 inhibition | - | 0.7135 | 71.35% |
| CYP2D6 inhibition | - | 0.8891 | 88.91% |
| CYP1A2 inhibition | - | 0.7562 | 75.62% |
| CYP2C8 inhibition | - | 0.7700 | 77.00% |
| CYP inhibitory promiscuity | - | 0.6670 | 66.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6388 | 63.88% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9214 | 92.14% |
| Skin irritation | - | 0.6671 | 66.71% |
| Skin corrosion | - | 0.9327 | 93.27% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5279 | 52.79% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8076 | 80.76% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.8560 | 85.60% |
| Acute Oral Toxicity (c) | III | 0.6559 | 65.59% |
| Estrogen receptor binding | + | 0.7408 | 74.08% |
| Androgen receptor binding | + | 0.6518 | 65.18% |
| Thyroid receptor binding | + | 0.5607 | 56.07% |
| Glucocorticoid receptor binding | + | 0.7070 | 70.70% |
| Aromatase binding | - | 0.5225 | 52.25% |
| PPAR gamma | + | 0.6286 | 62.86% |
| Honey bee toxicity | - | 0.8529 | 85.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.89% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.83% | 89.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.24% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.65% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.56% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.90% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.55% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.31% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.00% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.62% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.14% | 97.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.58% | 99.35% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.80% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.99% | 91.07% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.43% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72681722 |
| LOTUS | LTS0005178 |
| wikiData | Q103817664 |