Lactone diacid 7-O-n-bytyl ester
| Internal ID | c81e5c5a-79e4-4971-85a4-01b60ee0c533 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-(3-butoxy-3-oxopropyl)-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O7/c1-2-3-11-24-13(19)9-10-18(17(22)23)14(15(20)16(21)25-18)12-7-5-4-6-8-12/h4-8,20H,2-3,9-11H2,1H3,(H,22,23) |
| InChI Key | UYFHDPQUHCRWMW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H20O7 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | - | 0.7799 | 77.99% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8992 | 89.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8151 | 81.51% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8364 | 83.64% |
| BSEP inhibitior | - | 0.5225 | 52.25% |
| P-glycoprotein inhibitior | - | 0.6311 | 63.11% |
| P-glycoprotein substrate | - | 0.7452 | 74.52% |
| CYP3A4 substrate | + | 0.5511 | 55.11% |
| CYP2C9 substrate | - | 0.5861 | 58.61% |
| CYP2D6 substrate | - | 0.8909 | 89.09% |
| CYP3A4 inhibition | - | 0.8682 | 86.82% |
| CYP2C9 inhibition | - | 0.6762 | 67.62% |
| CYP2C19 inhibition | - | 0.7129 | 71.29% |
| CYP2D6 inhibition | - | 0.9049 | 90.49% |
| CYP1A2 inhibition | - | 0.6816 | 68.16% |
| CYP2C8 inhibition | + | 0.7790 | 77.90% |
| CYP inhibitory promiscuity | - | 0.6136 | 61.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5989 | 59.89% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.7298 | 72.98% |
| Skin irritation | - | 0.6787 | 67.87% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7429 | 74.29% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5061 | 50.61% |
| skin sensitisation | - | 0.8855 | 88.55% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7196 | 71.96% |
| Acute Oral Toxicity (c) | III | 0.4555 | 45.55% |
| Estrogen receptor binding | + | 0.6213 | 62.13% |
| Androgen receptor binding | + | 0.6316 | 63.16% |
| Thyroid receptor binding | - | 0.6539 | 65.39% |
| Glucocorticoid receptor binding | - | 0.5445 | 54.45% |
| Aromatase binding | + | 0.5318 | 53.18% |
| PPAR gamma | + | 0.6362 | 63.62% |
| Honey bee toxicity | - | 0.9645 | 96.45% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.30% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.99% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.99% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.37% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.39% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.58% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.42% | 93.31% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.38% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.58% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590534 |
| LOTUS | LTS0050209 |
| wikiData | Q104199067 |