3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one
| Internal ID | f6e54195-6e8a-432b-abef-2c45396049a6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3-(5-hydroxy-4,8-dimethyl-7-methylidenenon-3-enyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O3/c1-11(2)13(4)8-15(17)12(3)6-5-7-14-9-16(18)19-10-14/h6,9,11,15,17H,4-5,7-8,10H2,1-3H3 |
| InChI Key | MLDBFIQKOFQUHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.5419 | 54.19% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7560 | 75.60% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9298 | 92.98% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7046 | 70.46% |
| P-glycoprotein inhibitior | - | 0.9218 | 92.18% |
| P-glycoprotein substrate | - | 0.7757 | 77.57% |
| CYP3A4 substrate | - | 0.5168 | 51.68% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8992 | 89.92% |
| CYP3A4 inhibition | - | 0.7070 | 70.70% |
| CYP2C9 inhibition | - | 0.8158 | 81.58% |
| CYP2C19 inhibition | - | 0.7431 | 74.31% |
| CYP2D6 inhibition | - | 0.8764 | 87.64% |
| CYP1A2 inhibition | - | 0.7018 | 70.18% |
| CYP2C8 inhibition | - | 0.9047 | 90.47% |
| CYP inhibitory promiscuity | - | 0.8806 | 88.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.7220 | 72.20% |
| Eye corrosion | - | 0.9308 | 93.08% |
| Eye irritation | - | 0.6345 | 63.45% |
| Skin irritation | - | 0.5862 | 58.62% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5163 | 51.63% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.6574 | 65.74% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5608 | 56.08% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5874 | 58.74% |
| Acute Oral Toxicity (c) | III | 0.7527 | 75.27% |
| Estrogen receptor binding | - | 0.7204 | 72.04% |
| Androgen receptor binding | - | 0.7271 | 72.71% |
| Thyroid receptor binding | - | 0.5426 | 54.26% |
| Glucocorticoid receptor binding | - | 0.4901 | 49.01% |
| Aromatase binding | - | 0.7002 | 70.02% |
| PPAR gamma | - | 0.7175 | 71.75% |
| Honey bee toxicity | - | 0.8004 | 80.04% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9294 | 92.94% |
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 | 98.89% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.35% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.66% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.56% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.19% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.87% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.20% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.57% | 86.33% |
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 | 162874491 |
| LOTUS | LTS0222711 |
| wikiData | Q105166516 |