Ochraspergillic acid A
| Internal ID | d9321c5a-5709-4ce7-8443-8656ab859ca8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids |
| IUPAC Name | 2-[2-(2-hydroxy-3-methoxy-5-oxofuran-2-yl)propylamino]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17NO6/c1-9(15(20)12(21-2)7-13(17)22-15)8-16-11-6-4-3-5-10(11)14(18)19/h3-7,9,16,20H,8H2,1-2H3,(H,18,19) |
| InChI Key | ZZJZRTHZDVYXHB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H17NO6 |
| Molecular Weight | 307.30 g/mol |
| Exact Mass | 307.10558726 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 2-(2-(2-hydroxy-3-methoxy-5-oxofuran-2-yl)propylamino)benzoic acid |
| 2-[2-(2-hydroxy-3-methoxy-5-oxofuran-2-yl)propylamino]benzoic acid |
| Ochraspergillate a |
| 2-((2-(2-hydroxy-3-methoxy-5-oxo-2,5-dihydrofuran-2-yl)propyl)amino)benzoate |
| 2-{[2-(2-hydroxy-3-methoxy-5-oxo-2,5-dihydrofuran-2-yl)propyl]amino}benzoate |
| RefChem:167480 |
| CHEBI:207759 |
| 2-[2-(2-hydroxy-3-methoxy-5-oxouran-2-yl)propylamino]benzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6209 | 62.09% |
| Caco-2 | + | 0.5107 | 51.07% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.4809 | 48.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7680 | 76.80% |
| P-glycoprotein inhibitior | - | 0.8235 | 82.35% |
| P-glycoprotein substrate | - | 0.7237 | 72.37% |
| CYP3A4 substrate | - | 0.5546 | 55.46% |
| CYP2C9 substrate | - | 0.7877 | 78.77% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9327 | 93.27% |
| CYP2C9 inhibition | - | 0.8095 | 80.95% |
| CYP2C19 inhibition | - | 0.7397 | 73.97% |
| CYP2D6 inhibition | - | 0.8891 | 88.91% |
| CYP1A2 inhibition | - | 0.7446 | 74.46% |
| CYP2C8 inhibition | - | 0.7078 | 70.78% |
| CYP inhibitory promiscuity | - | 0.7940 | 79.40% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6057 | 60.57% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9736 | 97.36% |
| Skin irritation | - | 0.7914 | 79.14% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5904 | 59.04% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5769 | 57.69% |
| skin sensitisation | - | 0.8119 | 81.19% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8155 | 81.55% |
| Acute Oral Toxicity (c) | III | 0.5910 | 59.10% |
| Estrogen receptor binding | + | 0.6618 | 66.18% |
| Androgen receptor binding | + | 0.6533 | 65.33% |
| Thyroid receptor binding | + | 0.5836 | 58.36% |
| Glucocorticoid receptor binding | - | 0.5103 | 51.03% |
| Aromatase binding | + | 0.5657 | 56.57% |
| PPAR gamma | + | 0.5199 | 51.99% |
| Honey bee toxicity | - | 0.8573 | 85.73% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9119 | 91.19% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.21% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.53% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.59% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.02% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.46% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.05% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.21% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.57% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.98% | 96.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.53% | 97.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.05% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682888 |
| LOTUS | LTS0238534 |
| wikiData | Q105386861 |