4-Methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
| Internal ID | fd016a46-a7f9-488e-bac2-430180245847 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 4-methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one |
| SMILES (Canonical) | CC(=CCCC1C2CCC3(C(O3)CCC(=C)C2COC1=O)C)C |
| SMILES (Isomeric) | CC(=CCCC1C2CCC3(C(O3)CCC(=C)C2COC1=O)C)C |
| InChI | InChI=1S/C20H30O3/c1-13(2)6-5-7-16-15-10-11-20(4)18(23-20)9-8-14(3)17(15)12-22-19(16)21/h6,15-18H,3,5,7-12H2,1-2,4H3 |
| InChI Key | AXWUMLHVVOTAIO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-Methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-methyl-9-methylidene-14-4-methylpent-3-enyl-512-dioxatricyclo840046tetradecan-13-one.jpg "2D Structure of 4-Methyl-9-methylidene-14-(4-methylpent-3-enyl)-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.7239 | 72.39% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7654 | 76.54% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8032 | 80.32% |
| P-glycoprotein inhibitior | - | 0.7060 | 70.60% |
| P-glycoprotein substrate | - | 0.6991 | 69.91% |
| CYP3A4 substrate | + | 0.6308 | 63.08% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.8093 | 80.93% |
| CYP2C9 inhibition | - | 0.7962 | 79.62% |
| CYP2C19 inhibition | - | 0.7333 | 73.33% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | + | 0.5298 | 52.98% |
| CYP2C8 inhibition | - | 0.7456 | 74.56% |
| CYP inhibitory promiscuity | - | 0.9076 | 90.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6333 | 63.33% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.8696 | 86.96% |
| Skin irritation | - | 0.6452 | 64.52% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5434 | 54.34% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5899 | 58.99% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4887 | 48.87% |
| Acute Oral Toxicity (c) | III | 0.7034 | 70.34% |
| Estrogen receptor binding | + | 0.7896 | 78.96% |
| Androgen receptor binding | + | 0.7541 | 75.41% |
| Thyroid receptor binding | - | 0.4890 | 48.90% |
| Glucocorticoid receptor binding | + | 0.8037 | 80.37% |
| Aromatase binding | - | 0.4937 | 49.37% |
| PPAR gamma | + | 0.6667 | 66.67% |
| Honey bee toxicity | - | 0.8006 | 80.06% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9850 | 98.50% |
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 | 97.12% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.77% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.04% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.50% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.86% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.55% | 91.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.10% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.45% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.27% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.02% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.02% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.00% | 92.62% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.16% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163022423 |
| LOTUS | LTS0233374 |
| wikiData | Q104920869 |