(4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
| Internal ID | bef86bb6-a101-4611-a861-9efb9d85ee5f |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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/C21H30O4/c1-14-8-9-17-18(7-6-10-21(3,4)24-5)20(23)25-13-19(17)15(2)12-16(22)11-14/h6-7,10-11,16-17,19,22H,2,8-9,12-13H2,1,3-5H3/b10-6+,14-11+,18-7+/t16-,17-,19+/m1/s1 |
| InChI Key | RKOBBABXXJPAJT-HFVKXEKTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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/2023/11/72a618f0-8570-11ee-b5f7-03f59675acd3.jpg "2D Structure of (4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-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 | + | 0.6292 | 62.92% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8027 | 80.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8734 | 87.34% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8446 | 84.46% |
| P-glycoprotein inhibitior | - | 0.7588 | 75.88% |
| P-glycoprotein substrate | - | 0.7278 | 72.78% |
| CYP3A4 substrate | + | 0.6597 | 65.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.5197 | 51.97% |
| CYP2C9 inhibition | - | 0.7476 | 74.76% |
| CYP2C19 inhibition | - | 0.7353 | 73.53% |
| CYP2D6 inhibition | - | 0.9300 | 93.00% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.6298 | 62.98% |
| CYP inhibitory promiscuity | - | 0.9549 | 95.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7013 | 70.13% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.5800 | 58.00% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4058 | 40.58% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7232 | 72.32% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6578 | 65.78% |
| Acute Oral Toxicity (c) | III | 0.6550 | 65.50% |
| Estrogen receptor binding | + | 0.7568 | 75.68% |
| Androgen receptor binding | + | 0.5856 | 58.56% |
| Thyroid receptor binding | + | 0.5872 | 58.72% |
| Glucocorticoid receptor binding | + | 0.6650 | 66.50% |
| Aromatase binding | - | 0.5802 | 58.02% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7393 | 73.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9635 | 96.35% |
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 | 95.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.03% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.97% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.78% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.50% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.57% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.36% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.88% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.23% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.23% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.18% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.57% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162919843 |
| LOTUS | LTS0148557 |
| wikiData | Q105238608 |