Altenuic acid III
| Internal ID | 14e2fe7a-3f32-4a99-899f-930f4ae35d9e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | 2-[2-(carboxymethyl)-2-methyl-5-oxooxolan-3-yl]-6-hydroxy-4-methoxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O8/c1-15(6-11(17)18)9(5-12(19)23-15)8-3-7(22-2)4-10(16)13(8)14(20)21/h3-4,9,16H,5-6H2,1-2H3,(H,17,18)(H,20,21) |
| InChI Key | KZCNICMEMSUHNP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H16O8 |
| Molecular Weight | 324.28 g/mol |
| Exact Mass | 324.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9620 | 96.20% |
| Caco-2 | + | 0.5293 | 52.93% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7999 | 79.99% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8568 | 85.68% |
| OATP1B3 inhibitior | + | 0.9035 | 90.35% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6070 | 60.70% |
| P-glycoprotein inhibitior | - | 0.9036 | 90.36% |
| P-glycoprotein substrate | - | 0.7847 | 78.47% |
| CYP3A4 substrate | + | 0.5524 | 55.24% |
| CYP2C9 substrate | + | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.7060 | 70.60% |
| CYP2C9 inhibition | - | 0.7684 | 76.84% |
| CYP2C19 inhibition | - | 0.8379 | 83.79% |
| CYP2D6 inhibition | - | 0.9285 | 92.85% |
| CYP1A2 inhibition | - | 0.8180 | 81.80% |
| CYP2C8 inhibition | - | 0.6154 | 61.54% |
| CYP inhibitory promiscuity | - | 0.8555 | 85.55% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.6699 | 66.99% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.6159 | 61.59% |
| Skin irritation | - | 0.7568 | 75.68% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5542 | 55.42% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8258 | 82.58% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5238 | 52.38% |
| Acute Oral Toxicity (c) | III | 0.3750 | 37.50% |
| Estrogen receptor binding | + | 0.7195 | 71.95% |
| Androgen receptor binding | + | 0.6105 | 61.05% |
| Thyroid receptor binding | - | 0.6800 | 68.00% |
| Glucocorticoid receptor binding | + | 0.6457 | 64.57% |
| Aromatase binding | - | 0.7126 | 71.26% |
| PPAR gamma | + | 0.6537 | 65.37% |
| Honey bee toxicity | - | 0.9037 | 90.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 99.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.89% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.17% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.20% | 99.15% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.14% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.87% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.42% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.69% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.51% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.46% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.51% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.28% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.16% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.24% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
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 | 139584769 |
| LOTUS | LTS0174820 |
| wikiData | Q77375512 |