4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione
| Internal ID | d6d31462-1441-4d0d-a200-cf82af1945cc |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione |
| SMILES (Canonical) | CC1=CC(=O)CC(=C)C2COC(=O)C(=CC=CC(C)(C)O)C2CC1 |
| SMILES (Isomeric) | CC1=CC(=O)CC(=C)C2COC(=O)C(=CC=CC(C)(C)O)C2CC1 |
| InChI | InChI=1S/C20H26O4/c1-13-7-8-16-17(6-5-9-20(3,4)23)19(22)24-12-18(16)14(2)11-15(21)10-13/h5-6,9-10,16,18,23H,2,7-8,11-12H2,1,3-4H3 |
| InChI Key | RGTPNNMQGBLXOP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/738fcb60-8596-11ee-99e8-cb6e9a056ea1.jpg "2D Structure of 4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-3,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9702 | 97.02% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8322 | 83.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8602 | 86.02% |
| OATP1B3 inhibitior | + | 0.9051 | 90.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8764 | 87.64% |
| P-glycoprotein inhibitior | - | 0.7538 | 75.38% |
| P-glycoprotein substrate | - | 0.7812 | 78.12% |
| CYP3A4 substrate | + | 0.6029 | 60.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9112 | 91.12% |
| CYP3A4 inhibition | - | 0.5942 | 59.42% |
| CYP2C9 inhibition | - | 0.8731 | 87.31% |
| CYP2C19 inhibition | - | 0.8879 | 88.79% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.6230 | 62.30% |
| CYP2C8 inhibition | + | 0.4567 | 45.67% |
| CYP inhibitory promiscuity | - | 0.9791 | 97.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6922 | 69.22% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.5189 | 51.89% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4036 | 40.36% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6395 | 63.95% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6392 | 63.92% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6585 | 65.85% |
| Acute Oral Toxicity (c) | III | 0.7147 | 71.47% |
| Estrogen receptor binding | + | 0.5796 | 57.96% |
| Androgen receptor binding | + | 0.6192 | 61.92% |
| Thyroid receptor binding | + | 0.5217 | 52.17% |
| Glucocorticoid receptor binding | + | 0.6251 | 62.51% |
| Aromatase binding | - | 0.6578 | 65.78% |
| PPAR gamma | + | 0.5948 | 59.48% |
| Honey bee toxicity | - | 0.8571 | 85.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.17% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.19% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.19% | 92.51% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.45% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.07% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.42% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.97% | 83.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.42% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.00% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.85% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.69% | 85.94% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.38% | 90.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.32% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73004280 |
| LOTUS | LTS0102714 |
| wikiData | Q105236085 |