4-Oxoniobenzoate
| Internal ID | 39afa50c-6642-4dcd-882a-b87854309e5d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4-oxoniobenzoate |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)[O-])[OH2+] |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)[O-])[OH2+] |
| InChI | InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) |
| InChI Key | FJKROLUGYXJWQN-UHFFFAOYSA-N |
| Popularity | 93 references in papers |
| Molecular Formula | C7H6O3 |
| Molecular Weight | 138.12 g/mol |
| Exact Mass | 138.031694049 g/mol |
| Topological Polar Surface Area (TPSA) | 41.10 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | -0.51 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Picric acid, silver salt |
| 16049-04-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.9235 | 92.35% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.9000 | 90.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9593 | 95.93% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein substrate | - | 0.9886 | 98.86% |
| CYP3A4 substrate | - | 0.8009 | 80.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | - | 0.9603 | 96.03% |
| CYP2C9 inhibition | - | 0.9841 | 98.41% |
| CYP2C19 inhibition | - | 0.9671 | 96.71% |
| CYP2D6 inhibition | - | 0.9658 | 96.58% |
| CYP1A2 inhibition | - | 0.9315 | 93.15% |
| CYP2C8 inhibition | - | 0.9040 | 90.40% |
| CYP inhibitory promiscuity | - | 0.9808 | 98.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5978 | 59.78% |
| Carcinogenicity (trinary) | Non-required | 0.6285 | 62.85% |
| Eye corrosion | + | 0.7929 | 79.29% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.9501 | 95.01% |
| Skin corrosion | - | 0.7862 | 78.62% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9364 | 93.64% |
| Micronuclear | - | 0.5186 | 51.86% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.5154 | 51.54% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5925 | 59.25% |
| Acute Oral Toxicity (c) | III | 0.6631 | 66.31% |
| Estrogen receptor binding | - | 0.8215 | 82.15% |
| Androgen receptor binding | - | 0.6715 | 67.15% |
| Thyroid receptor binding | - | 0.8439 | 84.39% |
| Glucocorticoid receptor binding | - | 0.8585 | 85.85% |
| Aromatase binding | - | 0.8217 | 82.17% |
| PPAR gamma | - | 0.8111 | 81.11% |
| Honey bee toxicity | - | 0.9743 | 97.43% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8490 | 84.90% |
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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.99% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.73% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3702506 |
| NPASS | NPC29883 |
| ChEMBL | CHEMBL441343 |