[2-methyl-5-(7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene)pent-1-en-3-yl] acetate
| Internal ID | 19fbbffc-9f8a-437c-8754-f09cad2236a1 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | [2-methyl-5-(7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene)pent-1-en-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-14(2)21(26-17(5)23)12-11-19-18-10-9-15(3)7-6-8-16(4)20(18)13-25-22(19)24/h7,11,18,20-21H,1,4,6,8-10,12-13H2,2-3,5H3 |
| InChI Key | ZQNYFJWSDUYQGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [2-methyl-5-(7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene)pent-1-en-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/135d7860-81fc-11ee-a26c-4d29fb6af657.jpg "2D Structure of [2-methyl-5-(7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-ylidene)pent-1-en-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | - | 0.6287 | 62.87% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7789 | 77.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8210 | 82.10% |
| P-glycoprotein inhibitior | - | 0.4947 | 49.47% |
| P-glycoprotein substrate | - | 0.7140 | 71.40% |
| CYP3A4 substrate | + | 0.6411 | 64.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9086 | 90.86% |
| CYP3A4 inhibition | - | 0.5099 | 50.99% |
| CYP2C9 inhibition | - | 0.8928 | 89.28% |
| CYP2C19 inhibition | - | 0.7200 | 72.00% |
| CYP2D6 inhibition | - | 0.9124 | 91.24% |
| CYP1A2 inhibition | + | 0.5819 | 58.19% |
| CYP2C8 inhibition | + | 0.5290 | 52.90% |
| CYP inhibitory promiscuity | - | 0.8352 | 83.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7073 | 70.73% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.8127 | 81.27% |
| Skin irritation | - | 0.6375 | 63.75% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5336 | 53.36% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5160 | 51.60% |
| skin sensitisation | - | 0.7531 | 75.31% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4764 | 47.64% |
| Acute Oral Toxicity (c) | III | 0.6814 | 68.14% |
| Estrogen receptor binding | + | 0.5421 | 54.21% |
| Androgen receptor binding | + | 0.6484 | 64.84% |
| Thyroid receptor binding | - | 0.5616 | 56.16% |
| Glucocorticoid receptor binding | + | 0.8059 | 80.59% |
| Aromatase binding | - | 0.6644 | 66.44% |
| PPAR gamma | - | 0.4863 | 48.63% |
| Honey bee toxicity | - | 0.7747 | 77.47% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 96.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.33% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.82% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.13% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.58% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.55% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.34% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.75% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.51% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.17% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.44% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.42% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.24% | 99.17% |
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 | 73103520 |
| LOTUS | LTS0242101 |
| wikiData | Q105381586 |