(2R,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
| Internal ID | d460a43e-3c5f-4adf-94de-5d21da264fd0 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (2R,3S)-4-methylidene-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h18-19H,2-15H2,1H3,(H,23,24)/t18-,19+/m1/s1 |
| InChI Key | SKQHRBRVCRUFSX-MOPGFXCFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H34O5 |
| Molecular Weight | 366.50 g/mol |
| Exact Mass | 366.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9446 | 94.46% |
| Caco-2 | - | 0.7622 | 76.22% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7568 | 75.68% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9106 | 91.06% |
| OATP1B3 inhibitior | + | 0.9153 | 91.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7717 | 77.17% |
| P-glycoprotein inhibitior | - | 0.5282 | 52.82% |
| P-glycoprotein substrate | - | 0.9082 | 90.82% |
| CYP3A4 substrate | - | 0.5112 | 51.12% |
| CYP2C9 substrate | + | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8971 | 89.71% |
| CYP3A4 inhibition | - | 0.7919 | 79.19% |
| CYP2C9 inhibition | - | 0.8876 | 88.76% |
| CYP2C19 inhibition | - | 0.7896 | 78.96% |
| CYP2D6 inhibition | - | 0.9262 | 92.62% |
| CYP1A2 inhibition | - | 0.5770 | 57.70% |
| CYP2C8 inhibition | - | 0.9317 | 93.17% |
| CYP inhibitory promiscuity | - | 0.9318 | 93.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6663 | 66.63% |
| Eye corrosion | - | 0.9524 | 95.24% |
| Eye irritation | - | 0.4905 | 49.05% |
| Skin irritation | + | 0.6535 | 65.35% |
| Skin corrosion | - | 0.8902 | 89.02% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4716 | 47.16% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7584 | 75.84% |
| skin sensitisation | - | 0.8333 | 83.33% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6122 | 61.22% |
| Acute Oral Toxicity (c) | III | 0.6247 | 62.47% |
| Estrogen receptor binding | + | 0.5472 | 54.72% |
| Androgen receptor binding | - | 0.5915 | 59.15% |
| Thyroid receptor binding | - | 0.5598 | 55.98% |
| Glucocorticoid receptor binding | + | 0.6371 | 63.71% |
| Aromatase binding | - | 0.6280 | 62.80% |
| PPAR gamma | + | 0.6223 | 62.23% |
| Honey bee toxicity | - | 0.9249 | 92.49% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5124 | 51.24% |
| Fish aquatic toxicity | + | 0.9904 | 99.04% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.20% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.11% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.37% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.94% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.67% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.86% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.16% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162882209 |
| LOTUS | LTS0264871 |
| wikiData | Q105254986 |