3-Hexadeca-7,9,11-trienyl-4-hydroxy-5-methylidenefuran-2-one
| Internal ID | 7c78f96c-0deb-4978-afb0-871fcaea1511 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-hexadeca-7,9,11-trienyl-4-hydroxy-5-methylidenefuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h6-11,22H,2-5,12-17H2,1H3 |
| InChI Key | PTYIAJIIGQFXSA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O3 |
| Molecular Weight | 330.50 g/mol |
| Exact Mass | 330.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.5697 | 56.97% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6257 | 62.57% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.7905 | 79.05% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7070 | 70.70% |
| BSEP inhibitior | - | 0.5912 | 59.12% |
| P-glycoprotein inhibitior | - | 0.4512 | 45.12% |
| P-glycoprotein substrate | - | 0.8900 | 89.00% |
| CYP3A4 substrate | - | 0.5073 | 50.73% |
| CYP2C9 substrate | - | 0.6100 | 61.00% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | - | 0.7931 | 79.31% |
| CYP2C9 inhibition | - | 0.7795 | 77.95% |
| CYP2C19 inhibition | - | 0.5540 | 55.40% |
| CYP2D6 inhibition | - | 0.8831 | 88.31% |
| CYP1A2 inhibition | - | 0.5546 | 55.46% |
| CYP2C8 inhibition | - | 0.7056 | 70.56% |
| CYP inhibitory promiscuity | - | 0.6976 | 69.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6033 | 60.33% |
| Eye corrosion | - | 0.9059 | 90.59% |
| Eye irritation | - | 0.6825 | 68.25% |
| Skin irritation | + | 0.5249 | 52.49% |
| Skin corrosion | - | 0.8672 | 86.72% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7080 | 70.80% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6796 | 67.96% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6826 | 68.26% |
| Acute Oral Toxicity (c) | III | 0.5482 | 54.82% |
| Estrogen receptor binding | + | 0.6674 | 66.74% |
| Androgen receptor binding | + | 0.5522 | 55.22% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6651 | 66.51% |
| Aromatase binding | - | 0.5488 | 54.88% |
| PPAR gamma | + | 0.7668 | 76.68% |
| Honey bee toxicity | - | 0.9684 | 96.84% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7437 | 74.37% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 97.31% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.84% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.26% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.95% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.00% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.72% | 89.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.66% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.90% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.05% | 96.37% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.11% | 98.03% |
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 | 163006250 |
| LOTUS | LTS0248451 |
| wikiData | Q105214975 |