Rhizopycnis acid A
| Internal ID | 59bca7e5-be36-44d3-a9b8-91a6a93948c5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | 3-[(E)-3-carboxybut-2-enyl]-4-methoxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O5/c1-8(12(14)15)3-4-9-7-10(13(16)17)5-6-11(9)18-2/h3,5-7H,4H2,1-2H3,(H,14,15)(H,16,17)/b8-3+ |
| InChI Key | CWIVEQOQXVICHY-FPYGCLRLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 3-[(E)-3-carboxybut-2-enyl]-4-methoxybenzoic acid |
| 3-((E)-3-carboxybut-2-enyl)-4-methoxybenzoic acid |
| RefChem:179209 |
| 3-(3-Carboxy-3-methylprop-2-en-1-yl)-4-methoxybenzoate |
| CHEBI:216228 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | + | 0.8883 | 88.83% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8597 | 85.97% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9263 | 92.63% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7164 | 71.64% |
| P-glycoprotein inhibitior | - | 0.9780 | 97.80% |
| P-glycoprotein substrate | - | 0.8999 | 89.99% |
| CYP3A4 substrate | - | 0.6357 | 63.57% |
| CYP2C9 substrate | - | 0.7433 | 74.33% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.8920 | 89.20% |
| CYP2C9 inhibition | + | 0.6099 | 60.99% |
| CYP2C19 inhibition | + | 0.6375 | 63.75% |
| CYP2D6 inhibition | - | 0.6107 | 61.07% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.6644 | 66.44% |
| CYP inhibitory promiscuity | + | 0.5347 | 53.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6533 | 65.33% |
| Carcinogenicity (trinary) | Non-required | 0.6921 | 69.21% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | + | 0.6310 | 63.10% |
| Skin irritation | - | 0.6386 | 63.86% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6126 | 61.26% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6836 | 68.36% |
| skin sensitisation | - | 0.6841 | 68.41% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6629 | 66.29% |
| Acute Oral Toxicity (c) | III | 0.6204 | 62.04% |
| Estrogen receptor binding | - | 0.6433 | 64.33% |
| Androgen receptor binding | - | 0.7006 | 70.06% |
| Thyroid receptor binding | - | 0.8135 | 81.35% |
| Glucocorticoid receptor binding | - | 0.5194 | 51.94% |
| Aromatase binding | - | 0.5567 | 55.67% |
| PPAR gamma | - | 0.5185 | 51.85% |
| Honey bee toxicity | - | 0.9489 | 94.89% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.83% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.08% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.69% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.91% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.34% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 86.32% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.15% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.10% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.86% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.45% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684111 |
| LOTUS | LTS0169616 |
| wikiData | Q104971299 |