2-[5-Hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid
| Internal ID | f269409e-f7df-4f93-a2db-cbf2b9e9582f |
| Taxonomy | Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles |
| IUPAC Name | 2-[5-hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid |
| SMILES (Canonical) | CC1=C2C(=C(N1C3=CC=CC=C3C(=O)O)C(C)O)C(=O)C4=C(C2=O)C(=CC=C4)O |
| SMILES (Isomeric) | CC1=C2C(=C(N1C3=CC=CC=C3C(=O)O)C(C)O)C(=O)C4=C(C2=O)C(=CC=C4)O |
| InChI | InChI=1S/C22H17NO6/c1-10-16-18(20(26)13-7-5-9-15(25)17(13)21(16)27)19(11(2)24)23(10)14-8-4-3-6-12(14)22(28)29/h3-9,11,24-25H,1-2H3,(H,28,29) |
| InChI Key | LICSBLIGEVRFAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H17NO6 |
| Molecular Weight | 391.40 g/mol |
| Exact Mass | 391.10558726 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[5-Hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-5-hydroxy-1-1-hydroxyethyl-3-methyl-49-dioxobenzofisoindol-2-ylbenzoic-acid.jpg "2D Structure of 2-[5-Hydroxy-1-(1-hydroxyethyl)-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9280 | 92.80% |
| Caco-2 | - | 0.5357 | 53.57% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7355 | 73.55% |
| OATP2B1 inhibitior | - | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.8879 | 88.79% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9317 | 93.17% |
| BSEP inhibitior | - | 0.6404 | 64.04% |
| P-glycoprotein inhibitior | - | 0.8517 | 85.17% |
| P-glycoprotein substrate | - | 0.6395 | 63.95% |
| CYP3A4 substrate | - | 0.5316 | 53.16% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8990 | 89.90% |
| CYP3A4 inhibition | - | 0.9622 | 96.22% |
| CYP2C9 inhibition | - | 0.6306 | 63.06% |
| CYP2C19 inhibition | - | 0.5747 | 57.47% |
| CYP2D6 inhibition | - | 0.8077 | 80.77% |
| CYP1A2 inhibition | + | 0.5072 | 50.72% |
| CYP2C8 inhibition | - | 0.7818 | 78.18% |
| CYP inhibitory promiscuity | - | 0.6879 | 68.79% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Warning | 0.4566 | 45.66% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.8318 | 83.18% |
| Skin irritation | - | 0.8318 | 83.18% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | + | 0.6172 | 61.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7659 | 76.59% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.9220 | 92.20% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5928 | 59.28% |
| Acute Oral Toxicity (c) | III | 0.6256 | 62.56% |
| Estrogen receptor binding | + | 0.6501 | 65.01% |
| Androgen receptor binding | - | 0.6782 | 67.82% |
| Thyroid receptor binding | - | 0.7066 | 70.66% |
| Glucocorticoid receptor binding | + | 0.6728 | 67.28% |
| Aromatase binding | - | 0.5078 | 50.78% |
| PPAR gamma | + | 0.5893 | 58.93% |
| Honey bee toxicity | - | 0.9316 | 93.16% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.9721 | 97.21% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.93% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.94% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.12% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.12% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.71% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.62% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.16% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.08% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.14% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.74% | 96.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.77% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.03% | 95.50% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 80.18% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11315319 |
| LOTUS | LTS0148914 |
| wikiData | Q105152118 |