Alternarienonic acid
| Internal ID | 12b11885-c05f-4a7f-8e6a-bb60fd08cbf5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | 2-hydroxy-6-[(4R)-4-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-4-methoxybenzoic acid |
| SMILES (Canonical) | CC1=C(C(=O)C(C1)O)C2=C(C(=CC(=C2)OC)O)C(=O)O |
| SMILES (Isomeric) | CC1=C(C(=O)[C@@H](C1)O)C2=C(C(=CC(=C2)OC)O)C(=O)O |
| InChI | InChI=1S/C14H14O6/c1-6-3-10(16)13(17)11(6)8-4-7(20-2)5-9(15)12(8)14(18)19/h4-5,10,15-16H,3H2,1-2H3,(H,18,19)/t10-/m1/s1 |
| InChI Key | KZPGRZQYEBJXQJ-SNVBAGLBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H14O6 |
| Molecular Weight | 278.26 g/mol |
| Exact Mass | 278.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL519395 |
| BDBM50479265 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | + | 0.7251 | 72.51% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7249 | 72.49% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9206 | 92.06% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.6268 | 62.68% |
| P-glycoprotein inhibitior | - | 0.9308 | 93.08% |
| P-glycoprotein substrate | - | 0.8997 | 89.97% |
| CYP3A4 substrate | - | 0.5062 | 50.62% |
| CYP2C9 substrate | - | 0.7710 | 77.10% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.9094 | 90.94% |
| CYP2C9 inhibition | - | 0.5645 | 56.45% |
| CYP2C19 inhibition | - | 0.5840 | 58.40% |
| CYP2D6 inhibition | - | 0.8706 | 87.06% |
| CYP1A2 inhibition | - | 0.6248 | 62.48% |
| CYP2C8 inhibition | - | 0.8213 | 82.13% |
| CYP inhibitory promiscuity | - | 0.8134 | 81.34% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.8149 | 81.49% |
| Carcinogenicity (trinary) | Non-required | 0.6320 | 63.20% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | + | 0.8202 | 82.02% |
| Skin irritation | - | 0.7084 | 70.84% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7930 | 79.30% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.6466 | 64.66% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6475 | 64.75% |
| Acute Oral Toxicity (c) | III | 0.4106 | 41.06% |
| Estrogen receptor binding | + | 0.6032 | 60.32% |
| Androgen receptor binding | + | 0.5840 | 58.40% |
| Thyroid receptor binding | - | 0.6994 | 69.94% |
| Glucocorticoid receptor binding | + | 0.7149 | 71.49% |
| Aromatase binding | - | 0.6783 | 67.83% |
| PPAR gamma | + | 0.5774 | 57.74% |
| Honey bee toxicity | - | 0.9384 | 93.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9758 | 97.58% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.44% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.98% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.42% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.53% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.00% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.82% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.06% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.44% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.59% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.50% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.87% | 94.42% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.66% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24900161 |
| LOTUS | LTS0198883 |
| wikiData | Q77516054 |