(5Z)-5-[(2R,5Z,9Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienylidene]-4-hydroxy-3-methylfuran-2-one
| Internal ID | 0ad3882b-7d5a-4f85-96d5-5a1f8d3cab30 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (5Z)-5-[(2R,5Z,9Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienylidene]-4-hydroxy-3-methylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h9-10,14-17,20,26H,5-8,11-13H2,1-4H3/b18-10-,19-9-,23-16-/t20-/m1/s1 |
| InChI Key | IBYNQQZMPJJRJJ-KLURGBKRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H34O4 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| BDBM50478646 |
![2D Structure of (5Z)-5-[(2R,5Z,9Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienylidene]-4-hydroxy-3-methylfuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/75fc35a0-8550-11ee-87d1-4956a3b0539f.jpg "2D Structure of (5Z)-5-[(2R,5Z,9Z)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienylidene]-4-hydroxy-3-methylfuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9737 | 97.37% |
| Caco-2 | + | 0.5601 | 56.01% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6474 | 64.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7488 | 74.88% |
| OATP1B3 inhibitior | + | 0.8938 | 89.38% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8271 | 82.71% |
| P-glycoprotein inhibitior | + | 0.8417 | 84.17% |
| P-glycoprotein substrate | - | 0.5992 | 59.92% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.6128 | 61.28% |
| CYP2C9 inhibition | - | 0.7574 | 75.74% |
| CYP2C19 inhibition | - | 0.6123 | 61.23% |
| CYP2D6 inhibition | - | 0.8811 | 88.11% |
| CYP1A2 inhibition | + | 0.6019 | 60.19% |
| CYP2C8 inhibition | - | 0.5786 | 57.86% |
| CYP inhibitory promiscuity | - | 0.8075 | 80.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8739 | 87.39% |
| Carcinogenicity (trinary) | Non-required | 0.5061 | 50.61% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.5254 | 52.54% |
| Skin corrosion | - | 0.9506 | 95.06% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8719 | 87.19% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6200 | 62.00% |
| skin sensitisation | - | 0.7727 | 77.27% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5941 | 59.41% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5371 | 53.71% |
| Estrogen receptor binding | - | 0.4793 | 47.93% |
| Androgen receptor binding | - | 0.5900 | 59.00% |
| Thyroid receptor binding | + | 0.5862 | 58.62% |
| Glucocorticoid receptor binding | + | 0.8406 | 84.06% |
| Aromatase binding | + | 0.6779 | 67.79% |
| PPAR gamma | + | 0.6897 | 68.97% |
| Honey bee toxicity | - | 0.8749 | 87.49% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 98.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.47% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.80% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.10% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.87% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.56% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.87% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.59% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.81% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.07% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.50% | 89.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.51% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.73% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.75% | 100.00% |
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 | 54689639 |
| LOTUS | LTS0205604 |
| wikiData | Q105110841 |