4-(5-hydroxyhept-3-en-6-ynyl)-2-methyl-2H-furan-5-one
| Internal ID | adce6af1-8d84-4635-9d36-97a32fe9e6f2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-(5-hydroxyhept-3-en-6-ynyl)-2-methyl-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O3/c1-3-11(13)7-5-4-6-10-8-9(2)15-12(10)14/h1,5,7-9,11,13H,4,6H2,2H3 |
| InChI Key | HXDXTMOGRXPNNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9711 | 97.11% |
| Caco-2 | - | 0.5235 | 52.35% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7706 | 77.06% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8257 | 82.57% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7827 | 78.27% |
| P-glycoprotein inhibitior | - | 0.9682 | 96.82% |
| P-glycoprotein substrate | - | 0.9142 | 91.42% |
| CYP3A4 substrate | - | 0.5135 | 51.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8672 | 86.72% |
| CYP3A4 inhibition | - | 0.7846 | 78.46% |
| CYP2C9 inhibition | - | 0.7235 | 72.35% |
| CYP2C19 inhibition | - | 0.6580 | 65.80% |
| CYP2D6 inhibition | - | 0.9077 | 90.77% |
| CYP1A2 inhibition | - | 0.5874 | 58.74% |
| CYP2C8 inhibition | - | 0.9205 | 92.05% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Danger | 0.4516 | 45.16% |
| Eye corrosion | - | 0.8032 | 80.32% |
| Eye irritation | - | 0.8506 | 85.06% |
| Skin irritation | + | 0.5820 | 58.20% |
| Skin corrosion | - | 0.6438 | 64.38% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6709 | 67.09% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6429 | 64.29% |
| skin sensitisation | - | 0.6002 | 60.02% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5947 | 59.47% |
| Acute Oral Toxicity (c) | III | 0.6434 | 64.34% |
| Estrogen receptor binding | - | 0.7685 | 76.85% |
| Androgen receptor binding | - | 0.8528 | 85.28% |
| Thyroid receptor binding | - | 0.8104 | 81.04% |
| Glucocorticoid receptor binding | - | 0.6548 | 65.48% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6817 | 68.17% |
| Honey bee toxicity | - | 0.8417 | 84.17% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7488 | 74.88% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.41% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.10% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.03% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.55% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.03% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.39% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.82% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.01% | 99.17% |
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 | 85119240 |
| LOTUS | LTS0126999 |
| wikiData | Q105034945 |