4-[2-(3,3-Dimethyloxiran-2-yl)ethylidene]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
| Internal ID | 84dde38e-23aa-48bd-8a04-6d418f6da6b8 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 4-[2-(3,3-dimethyloxiran-2-yl)ethylidene]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-12-5-7-16-14(6-8-17-20(3,4)24-17)11-23-19(22)18(16)13(2)10-15(21)9-12/h6,9,15-18,21H,2,5,7-8,10-11H2,1,3-4H3 |
| InChI Key | LMFHJCCRCFDDMJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-[2-(3,3-Dimethyloxiran-2-yl)ethylidene]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/85cf4580-855b-11ee-91b9-b394d95c559f.jpg "2D Structure of 4-[2-(3,3-Dimethyloxiran-2-yl)ethylidene]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9610 | 96.10% |
| Caco-2 | + | 0.5281 | 52.81% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7703 | 77.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7086 | 70.86% |
| P-glycoprotein inhibitior | - | 0.7140 | 71.40% |
| P-glycoprotein substrate | - | 0.6648 | 66.48% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8425 | 84.25% |
| CYP3A4 inhibition | - | 0.6086 | 60.86% |
| CYP2C9 inhibition | - | 0.7781 | 77.81% |
| CYP2C19 inhibition | - | 0.8142 | 81.42% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.6443 | 64.43% |
| CYP2C8 inhibition | - | 0.5716 | 57.16% |
| CYP inhibitory promiscuity | - | 0.9571 | 95.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6839 | 68.39% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.5499 | 54.99% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6109 | 61.09% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.6775 | 67.75% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | III | 0.7712 | 77.12% |
| Estrogen receptor binding | + | 0.7519 | 75.19% |
| Androgen receptor binding | + | 0.6735 | 67.35% |
| Thyroid receptor binding | + | 0.6273 | 62.73% |
| Glucocorticoid receptor binding | + | 0.8034 | 80.34% |
| Aromatase binding | - | 0.6177 | 61.77% |
| PPAR gamma | + | 0.6231 | 62.31% |
| Honey bee toxicity | - | 0.8172 | 81.72% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9759 | 97.59% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.28% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.49% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.90% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.64% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.13% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.66% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.14% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.84% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.67% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.63% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.02% | 96.43% |
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 | 74033887 |
| LOTUS | LTS0269475 |
| wikiData | Q105153943 |