(2E)-2-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-5-hydroxy-4-methylfuran-3-one
| Internal ID | 27c2e4fc-aab0-4352-8f85-98b63c12e83a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2E)-2-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-5-hydroxy-4-methylfuran-3-one |
| SMILES (Canonical) | CC1=C(OC(=CC(C)CCCC(C)C=CC=C(C)CCCC2=COC=C2)C1=O)O |
| SMILES (Isomeric) | CC1=C(O/C(=C/[C@@H](C)CCC[C@H](C)/C=C/C=C(\C)/CCCC2=COC=C2)/C1=O)O |
| 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/h5,8-9,14-18,20,27H,6-7,10-13H2,1-4H3/b8-5+,19-9+,23-16+/t18-,20+/m1/s1 |
| InChI Key | ULFRWCFHMIBXQS-JUXMFKGUSA-N |
| Popularity | 0 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 | 7.40 |
| Atomic LogP (AlogP) | 6.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (2E)-2-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-5-hydroxy-4-methylfuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/43a83c70-85ea-11ee-9efd-a1c4e686beaa.jpg "2D Structure of (2E)-2-[(2S,6S,7E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-7,9-dienylidene]-5-hydroxy-4-methylfuran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9698 | 96.98% |
| Caco-2 | + | 0.5619 | 56.19% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5866 | 58.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7573 | 75.73% |
| OATP1B3 inhibitior | + | 0.9045 | 90.45% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7474 | 74.74% |
| P-glycoprotein inhibitior | + | 0.8480 | 84.80% |
| P-glycoprotein substrate | - | 0.5112 | 51.12% |
| CYP3A4 substrate | + | 0.6357 | 63.57% |
| CYP2C9 substrate | - | 0.5984 | 59.84% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.6824 | 68.24% |
| CYP2C9 inhibition | - | 0.7416 | 74.16% |
| CYP2C19 inhibition | - | 0.6630 | 66.30% |
| CYP2D6 inhibition | - | 0.8850 | 88.50% |
| CYP1A2 inhibition | + | 0.5590 | 55.90% |
| CYP2C8 inhibition | + | 0.5096 | 50.96% |
| CYP inhibitory promiscuity | - | 0.7578 | 75.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8739 | 87.39% |
| Carcinogenicity (trinary) | Danger | 0.4322 | 43.22% |
| Eye corrosion | - | 0.9719 | 97.19% |
| Eye irritation | - | 0.9448 | 94.48% |
| Skin irritation | - | 0.5379 | 53.79% |
| Skin corrosion | - | 0.9098 | 90.98% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7923 | 79.23% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5709 | 57.09% |
| skin sensitisation | - | 0.7273 | 72.73% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5497 | 54.97% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4897 | 48.97% |
| Acute Oral Toxicity (c) | III | 0.5867 | 58.67% |
| Estrogen receptor binding | + | 0.5963 | 59.63% |
| Androgen receptor binding | - | 0.5363 | 53.63% |
| Thyroid receptor binding | + | 0.6037 | 60.37% |
| Glucocorticoid receptor binding | + | 0.7149 | 71.49% |
| Aromatase binding | + | 0.5406 | 54.06% |
| PPAR gamma | + | 0.6788 | 67.88% |
| Honey bee toxicity | - | 0.8193 | 81.93% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9591 | 95.91% |
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 | 98.41% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 98.04% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.74% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.72% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.02% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.59% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.30% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.65% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.75% | 91.49% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.62% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.84% | 96.00% |
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 | 6436807 |
| LOTUS | LTS0131785 |
| wikiData | Q105275097 |