Alternarienonic acid B
| Internal ID | bbd0bdf6-650b-4f1a-89aa-e8ca996c4f2b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | 4-hydroxy-2-[(4R)-4-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-6-methoxybenzoic acid |
| SMILES (Canonical) | CC1=C(C(=O)C(C1)O)C2=C(C(=CC(=C2)O)OC)C(=O)O |
| SMILES (Isomeric) | CC1=C(C(=O)[C@@H](C1)O)C2=C(C(=CC(=C2)O)OC)C(=O)O |
| InChI | InChI=1S/C14H14O6/c1-6-3-9(16)13(17)11(6)8-4-7(15)5-10(20-2)12(8)14(18)19/h4-5,9,15-16H,3H2,1-2H3,(H,18,19)/t9-/m1/s1 |
| InChI Key | CAUTXTMUXHZOAX-SECBINFHSA-N |
| Popularity | 0 references 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 | 0.70 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.6322 | 63.22% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8089 | 80.89% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9150 | 91.50% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7607 | 76.07% |
| P-glycoprotein inhibitior | - | 0.9312 | 93.12% |
| P-glycoprotein substrate | - | 0.7998 | 79.98% |
| CYP3A4 substrate | + | 0.5210 | 52.10% |
| CYP2C9 substrate | - | 0.7585 | 75.85% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.9493 | 94.93% |
| CYP2C9 inhibition | - | 0.6345 | 63.45% |
| CYP2C19 inhibition | - | 0.5658 | 56.58% |
| CYP2D6 inhibition | - | 0.8640 | 86.40% |
| CYP1A2 inhibition | - | 0.5834 | 58.34% |
| CYP2C8 inhibition | - | 0.7166 | 71.66% |
| CYP inhibitory promiscuity | - | 0.8610 | 86.10% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.7749 | 77.49% |
| Carcinogenicity (trinary) | Non-required | 0.5992 | 59.92% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | + | 0.8700 | 87.00% |
| Skin irritation | - | 0.7054 | 70.54% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7458 | 74.58% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.6677 | 66.77% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7424 | 74.24% |
| Acute Oral Toxicity (c) | III | 0.3882 | 38.82% |
| Estrogen receptor binding | + | 0.7078 | 70.78% |
| Androgen receptor binding | + | 0.5819 | 58.19% |
| Thyroid receptor binding | - | 0.7118 | 71.18% |
| Glucocorticoid receptor binding | + | 0.6700 | 67.00% |
| Aromatase binding | - | 0.6354 | 63.54% |
| PPAR gamma | + | 0.5455 | 54.55% |
| Honey bee toxicity | - | 0.9280 | 92.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9810 | 98.10% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.14% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.46% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.08% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.80% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.61% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.53% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.50% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.86% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.85% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.34% | 93.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.64% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.18% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.56% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.99% | 91.19% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.89% | 95.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.74% | 99.15% |
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 | 139590449 |
| LOTUS | LTS0262786 |
| wikiData | Q104951965 |