(4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one
| Internal ID | 5774e611-e9ef-42df-8bf5-ce8ccfa38abe |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-13-7-8-17-15(6-5-9-20(3,4)23)12-24-19(22)18(17)14(2)11-16(21)10-13/h5-6,9-10,16-18,21,23H,2,7-8,11-12H2,1,3-4H3/b9-5+,13-10+,15-6-/t16-,17-,18-/m0/s1 |
| InChI Key | UQKDIHVSLOQHAL-HVLWSABASA-N |
| Popularity | 3 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 | 1.60 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/35c28610-872e-11ee-9818-d97636d2c31c.jpg "2D Structure of (4E,4aR,7E,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydrocyclonona[c]pyran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9670 | 96.70% |
| Caco-2 | + | 0.5879 | 58.79% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7640 | 76.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8797 | 87.97% |
| OATP1B3 inhibitior | + | 0.9207 | 92.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5792 | 57.92% |
| BSEP inhibitior | + | 0.7222 | 72.22% |
| P-glycoprotein inhibitior | - | 0.7710 | 77.10% |
| P-glycoprotein substrate | - | 0.7271 | 72.71% |
| CYP3A4 substrate | + | 0.6340 | 63.40% |
| CYP2C9 substrate | - | 0.8746 | 87.46% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.7020 | 70.20% |
| CYP2C9 inhibition | - | 0.8504 | 85.04% |
| CYP2C19 inhibition | - | 0.8258 | 82.58% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.6090 | 60.90% |
| CYP2C8 inhibition | - | 0.5696 | 56.96% |
| CYP inhibitory promiscuity | - | 0.9626 | 96.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6828 | 68.28% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9371 | 93.71% |
| Skin irritation | - | 0.5638 | 56.38% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5192 | 51.92% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6495 | 64.95% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5875 | 58.75% |
| Acute Oral Toxicity (c) | III | 0.7418 | 74.18% |
| Estrogen receptor binding | + | 0.6283 | 62.83% |
| Androgen receptor binding | + | 0.5635 | 56.35% |
| Thyroid receptor binding | + | 0.6441 | 64.41% |
| Glucocorticoid receptor binding | + | 0.7415 | 74.15% |
| Aromatase binding | - | 0.6180 | 61.80% |
| PPAR gamma | + | 0.5823 | 58.23% |
| Honey bee toxicity | - | 0.8525 | 85.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9652 | 96.52% |
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 | 94.67% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.06% | 90.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.90% | 83.82% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 91.22% | 99.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.01% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.74% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.30% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.45% | 94.73% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.95% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162975949 |
| LOTUS | LTS0163965 |
| wikiData | Q105277295 |