4-Hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one
| Internal ID | 0dad9c88-a3b1-4f86-82b4-5b4710535456 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 4-hydroxy-3,5-dimethyl-5-(3-oxoocta-4,6-dienyl)furan-2-one |
| SMILES (Canonical) | CC=CC=CC(=O)CCC1(C(=C(C(=O)O1)C)O)C |
| SMILES (Isomeric) | CC=CC=CC(=O)CCC1(C(=C(C(=O)O1)C)O)C |
| InChI | InChI=1S/C14H18O4/c1-4-5-6-7-11(15)8-9-14(3)12(16)10(2)13(17)18-14/h4-7,16H,8-9H2,1-3H3 |
| InChI Key | GQFGVUPBODCMSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O4 |
| Molecular Weight | 250.29 g/mol |
| Exact Mass | 250.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9395 | 93.95% |
| Caco-2 | + | 0.8114 | 81.14% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6780 | 67.80% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8066 | 80.66% |
| OATP1B3 inhibitior | + | 0.8774 | 87.74% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7771 | 77.71% |
| BSEP inhibitior | - | 0.8303 | 83.03% |
| P-glycoprotein inhibitior | - | 0.9453 | 94.53% |
| P-glycoprotein substrate | - | 0.9143 | 91.43% |
| CYP3A4 substrate | + | 0.5289 | 52.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | - | 0.8258 | 82.58% |
| CYP2C9 inhibition | - | 0.8260 | 82.60% |
| CYP2C19 inhibition | - | 0.7713 | 77.13% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.6319 | 63.19% |
| CYP2C8 inhibition | - | 0.8119 | 81.19% |
| CYP inhibitory promiscuity | - | 0.9200 | 92.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.5429 | 54.29% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.5626 | 56.26% |
| Skin irritation | + | 0.5962 | 59.62% |
| Skin corrosion | - | 0.8010 | 80.10% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7586 | 75.86% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6391 | 63.91% |
| Acute Oral Toxicity (c) | III | 0.4926 | 49.26% |
| Estrogen receptor binding | - | 0.7551 | 75.51% |
| Androgen receptor binding | - | 0.7473 | 74.73% |
| Thyroid receptor binding | - | 0.6452 | 64.52% |
| Glucocorticoid receptor binding | - | 0.5455 | 54.55% |
| Aromatase binding | - | 0.6103 | 61.03% |
| PPAR gamma | - | 0.6455 | 64.55% |
| Honey bee toxicity | - | 0.9506 | 95.06% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8913 | 89.13% |
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 | 97.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.64% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.35% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.44% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.10% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.47% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.11% | 96.09% |
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 | 54675994 |
| LOTUS | LTS0111141 |
| wikiData | Q104167383 |