5-(13-(3-Furyl)-2,6,10-trimethyl-6,8-tridecadienylidene)-4-hydroxy-3-methyl-2(5H)-furanone
| Internal ID | 4f394579-ed1d-4e65-beb0-1622d7edd33c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (5Z)-5-[(6E,8E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-6,8-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/h5,8-9,14-17,19-20,26H,6-7,10-13H2,1-4H3/b9-5+,18-8+,23-16- |
| InChI Key | HSRYYQFDLALWMZ-NGBZOJJOSA-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 | 7.10 |
| Atomic LogP (AlogP) | 6.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| CHEMBL1975354 |
| NSC-625519 |
| (5Z)-5-[(6E,8E)-13-(3-furyl)-2,6,10-trimethyl-trideca-6,8-dienylidene]-4-hydroxy-3-methyl-furan-2-one |
| 5-(13-(3-Furyl)-2,6,10-trimethyl-6,8-tridecadienylidene)-4-hydroxy-3-methyl-2(5H)-furanone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | + | 0.5183 | 51.83% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5750 | 57.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7160 | 71.60% |
| OATP1B3 inhibitior | + | 0.8990 | 89.90% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4564 | 45.64% |
| P-glycoprotein inhibitior | + | 0.8297 | 82.97% |
| P-glycoprotein substrate | - | 0.5433 | 54.33% |
| CYP3A4 substrate | + | 0.6489 | 64.89% |
| CYP2C9 substrate | + | 0.8050 | 80.50% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.7900 | 79.00% |
| CYP2C9 inhibition | - | 0.7473 | 74.73% |
| CYP2C19 inhibition | - | 0.6631 | 66.31% |
| CYP2D6 inhibition | - | 0.8856 | 88.56% |
| CYP1A2 inhibition | + | 0.5862 | 58.62% |
| CYP2C8 inhibition | + | 0.4907 | 49.07% |
| CYP inhibitory promiscuity | - | 0.7629 | 76.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8739 | 87.39% |
| Carcinogenicity (trinary) | Danger | 0.4309 | 43.09% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | - | 0.9486 | 94.86% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9084 | 90.84% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7767 | 77.67% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.7089 | 70.89% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5497 | 54.97% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4677 | 46.77% |
| Acute Oral Toxicity (c) | III | 0.5815 | 58.15% |
| Estrogen receptor binding | + | 0.6499 | 64.99% |
| Androgen receptor binding | - | 0.5359 | 53.59% |
| Thyroid receptor binding | + | 0.6371 | 63.71% |
| Glucocorticoid receptor binding | + | 0.7625 | 76.25% |
| Aromatase binding | + | 0.5304 | 53.04% |
| PPAR gamma | + | 0.6638 | 66.38% |
| Honey bee toxicity | - | 0.8781 | 87.81% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9518 | 95.18% |
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 | 98.38% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.79% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.93% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.84% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.74% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.56% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.27% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.27% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.05% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.25% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.43% | 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 | 54679364 |
| LOTUS | LTS0134013 |
| wikiData | Q105033215 |