9-hydroxy-4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
| Internal ID | 8ad2a6b7-b795-44b6-8a05-c0d84ca66fac |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 9-hydroxy-4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/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/h5-6,9-10,15-16,18,21,23H,2,7-8,11-12H2,1,3-4H3 |
| InChI Key | ZHNTWXWAMWPYNI-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) | 66.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9-hydroxy-4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/40eedac0-866d-11ee-b706-39dd1c1d3c09.jpg "2D Structure of 9-hydroxy-4-(4-hydroxy-4-methylpent-2-enylidene)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | + | 0.5950 | 59.50% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7920 | 79.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8759 | 87.59% |
| OATP1B3 inhibitior | + | 0.9183 | 91.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5792 | 57.92% |
| BSEP inhibitior | + | 0.7827 | 78.27% |
| P-glycoprotein inhibitior | - | 0.8167 | 81.67% |
| P-glycoprotein substrate | - | 0.7536 | 75.36% |
| CYP3A4 substrate | + | 0.6325 | 63.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.6580 | 65.80% |
| CYP2C9 inhibition | - | 0.8758 | 87.58% |
| CYP2C19 inhibition | - | 0.8532 | 85.32% |
| CYP2D6 inhibition | - | 0.9281 | 92.81% |
| CYP1A2 inhibition | - | 0.5932 | 59.32% |
| CYP2C8 inhibition | - | 0.6246 | 62.46% |
| CYP inhibitory promiscuity | - | 0.9592 | 95.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6839 | 68.39% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9194 | 91.94% |
| Skin irritation | + | 0.5098 | 50.98% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5875 | 58.75% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6717 | 67.17% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5977 | 59.77% |
| Acute Oral Toxicity (c) | III | 0.7446 | 74.46% |
| Estrogen receptor binding | + | 0.5902 | 59.02% |
| Androgen receptor binding | + | 0.5402 | 54.02% |
| Thyroid receptor binding | + | 0.5597 | 55.97% |
| Glucocorticoid receptor binding | + | 0.5780 | 57.80% |
| Aromatase binding | - | 0.6411 | 64.11% |
| PPAR gamma | + | 0.5597 | 55.97% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9796 | 97.96% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.25% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.06% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.83% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.89% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.23% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.93% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.96% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.84% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.38% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.59% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.55% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.77% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.43% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.20% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.13% | 99.23% |
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 | 73799048 |
| LOTUS | LTS0193908 |
| wikiData | Q105375889 |