3-Hexadeca-7,10-dienyl-4-hydroxy-5-methylidenefuran-2-one
| Internal ID | 18bd65c2-8966-4b6f-b173-f7270b6821e4 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 3-hexadeca-7,10-dienyl-4-hydroxy-5-methylidenefuran-2-one |
| SMILES (Canonical) | CCCCCC=CCC=CCCCCCCC1=C(C(=C)OC1=O)O |
| SMILES (Isomeric) | CCCCCC=CCC=CCCCCCCC1=C(C(=C)OC1=O)O |
| InChI | InChI=1S/C21H32O3/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/h7-8,10-11,22H,2-6,9,12-17H2,1H3 |
| InChI Key | QUUHAZMMSDBIJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | + | 0.5327 | 53.27% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6258 | 62.58% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | - | 0.3655 | 36.55% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6570 | 65.70% |
| BSEP inhibitior | - | 0.7246 | 72.46% |
| P-glycoprotein inhibitior | - | 0.5891 | 58.91% |
| P-glycoprotein substrate | - | 0.8985 | 89.85% |
| CYP3A4 substrate | - | 0.5063 | 50.63% |
| CYP2C9 substrate | - | 0.6100 | 61.00% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | - | 0.7416 | 74.16% |
| CYP2C9 inhibition | - | 0.7791 | 77.91% |
| CYP2C19 inhibition | - | 0.5119 | 51.19% |
| CYP2D6 inhibition | - | 0.8750 | 87.50% |
| CYP1A2 inhibition | - | 0.5188 | 51.88% |
| CYP2C8 inhibition | - | 0.6445 | 64.45% |
| CYP inhibitory promiscuity | - | 0.6930 | 69.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5871 | 58.71% |
| Eye corrosion | - | 0.9370 | 93.70% |
| Eye irritation | + | 0.5636 | 56.36% |
| Skin irritation | + | 0.5816 | 58.16% |
| Skin corrosion | - | 0.8726 | 87.26% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4058 | 40.58% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6782 | 67.82% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4850 | 48.50% |
| Acute Oral Toxicity (c) | III | 0.5520 | 55.20% |
| Estrogen receptor binding | + | 0.6473 | 64.73% |
| Androgen receptor binding | - | 0.5284 | 52.84% |
| Thyroid receptor binding | + | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | + | 0.5460 | 54.60% |
| Aromatase binding | - | 0.7213 | 72.13% |
| PPAR gamma | + | 0.8226 | 82.26% |
| Honey bee toxicity | - | 0.9806 | 98.06% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7922 | 79.22% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.28% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.19% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.16% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.53% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.03% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.86% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.03% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.13% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.10% | 83.57% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.57% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.09% | 89.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.38% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162919887 |
| LOTUS | LTS0145489 |
| wikiData | Q105228438 |