Paralactonic acid A
| Internal ID | eb41eda2-440a-46d4-9351-ca4423cf73ea |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 3-[(2S,3S)-3-methyl-6-oxo-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydropyran-5-yl]propanoic acid |
| SMILES (Canonical) | CC=CC=CC1C(C=C(C(=O)O1)CCC(=O)O)C |
| SMILES (Isomeric) | C/C=C/C=C/[C@H]1[C@H](C=C(C(=O)O1)CCC(=O)O)C |
| InChI | InChI=1S/C14H18O4/c1-3-4-5-6-12-10(2)9-11(14(17)18-12)7-8-13(15)16/h3-6,9-10,12H,7-8H2,1-2H3,(H,15,16)/b4-3+,6-5+/t10-,12-/m0/s1 |
| InChI Key | HOICLNORVYVWEJ-VEAKIABCSA-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 | 2.30 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9260 | 92.60% |
| Caco-2 | + | 0.6559 | 65.59% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8646 | 86.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8401 | 84.01% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8250 | 82.50% |
| P-glycoprotein inhibitior | - | 0.9571 | 95.71% |
| P-glycoprotein substrate | - | 0.8948 | 89.48% |
| CYP3A4 substrate | - | 0.5266 | 52.66% |
| CYP2C9 substrate | - | 0.5898 | 58.98% |
| CYP2D6 substrate | - | 0.9136 | 91.36% |
| CYP3A4 inhibition | - | 0.8701 | 87.01% |
| CYP2C9 inhibition | - | 0.9469 | 94.69% |
| CYP2C19 inhibition | - | 0.9310 | 93.10% |
| CYP2D6 inhibition | - | 0.9164 | 91.64% |
| CYP1A2 inhibition | - | 0.9649 | 96.49% |
| CYP2C8 inhibition | - | 0.8467 | 84.67% |
| CYP inhibitory promiscuity | - | 0.9641 | 96.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8769 | 87.69% |
| Carcinogenicity (trinary) | Non-required | 0.6950 | 69.50% |
| Eye corrosion | - | 0.9594 | 95.94% |
| Eye irritation | - | 0.9571 | 95.71% |
| Skin irritation | - | 0.5363 | 53.63% |
| Skin corrosion | - | 0.8768 | 87.68% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3834 | 38.34% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6431 | 64.31% |
| skin sensitisation | - | 0.6516 | 65.16% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7522 | 75.22% |
| Acute Oral Toxicity (c) | III | 0.7137 | 71.37% |
| Estrogen receptor binding | - | 0.5098 | 50.98% |
| Androgen receptor binding | - | 0.7740 | 77.40% |
| Thyroid receptor binding | - | 0.7542 | 75.42% |
| Glucocorticoid receptor binding | - | 0.4899 | 48.99% |
| Aromatase binding | + | 0.5490 | 54.90% |
| PPAR gamma | - | 0.7161 | 71.61% |
| Honey bee toxicity | - | 0.9072 | 90.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6584 | 65.84% |
| Fish aquatic toxicity | - | 0.4598 | 45.98% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.51% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.44% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.92% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.88% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.12% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.48% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.97% | 94.73% |
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 | 146683305 |
| LOTUS | LTS0147549 |
| wikiData | Q105031288 |