5,7-Dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid
| Internal ID | 5ba32ff7-8171-41d7-bc90-d182e01c98b4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 5,7-dihydroxy-3-oxo-6-(3-oxotetradec-4-enyl)-1,2-dihydroisoindole-4-carboxylic acid |
| SMILES (Canonical) | CCCCCCCCCC=CC(=O)CCC1=C(C2=C(C(=C1O)C(=O)O)C(=O)NC2)O |
| SMILES (Isomeric) | CCCCCCCCCC=CC(=O)CCC1=C(C2=C(C(=C1O)C(=O)O)C(=O)NC2)O |
| InChI | InChI=1S/C23H31NO6/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17-14-24-22(28)18(17)19(21(16)27)23(29)30/h10-11,26-27H,2-9,12-14H2,1H3,(H,24,28)(H,29,30) |
| InChI Key | ULFALXMSXVAKOT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31NO6 |
| Molecular Weight | 417.50 g/mol |
| Exact Mass | 417.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | - | 0.7846 | 78.46% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7206 | 72.06% |
| OATP2B1 inhibitior | - | 0.7107 | 71.07% |
| OATP1B1 inhibitior | + | 0.8053 | 80.53% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6617 | 66.17% |
| P-glycoprotein inhibitior | - | 0.6562 | 65.62% |
| P-glycoprotein substrate | - | 0.5660 | 56.60% |
| CYP3A4 substrate | + | 0.5589 | 55.89% |
| CYP2C9 substrate | + | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.8032 | 80.32% |
| CYP2C9 inhibition | - | 0.8814 | 88.14% |
| CYP2C19 inhibition | - | 0.7548 | 75.48% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.5881 | 58.81% |
| CYP2C8 inhibition | + | 0.5688 | 56.88% |
| CYP inhibitory promiscuity | - | 0.7642 | 76.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6435 | 64.35% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.6511 | 65.11% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6679 | 66.79% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6659 | 66.59% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7792 | 77.92% |
| Acute Oral Toxicity (c) | III | 0.6534 | 65.34% |
| Estrogen receptor binding | + | 0.7309 | 73.09% |
| Androgen receptor binding | - | 0.5051 | 50.51% |
| Thyroid receptor binding | - | 0.5150 | 51.50% |
| Glucocorticoid receptor binding | + | 0.6361 | 63.61% |
| Aromatase binding | - | 0.5699 | 56.99% |
| PPAR gamma | + | 0.8110 | 81.10% |
| Honey bee toxicity | - | 0.9665 | 96.65% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7024 | 70.24% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 98.21% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.11% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.84% | 99.17% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 93.49% | 95.20% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.65% | 95.64% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.03% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.68% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.88% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.76% | 99.23% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.11% | 98.11% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.85% | 91.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.30% | 94.75% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.91% | 97.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.86% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.33% | 90.08% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.83% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.32% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.15% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.10% | 91.81% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.84% | 98.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.91% | 92.88% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.84% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.47% | 86.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 81.42% | 87.16% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.27% | 93.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.99% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72748058 |
| LOTUS | LTS0207954 |
| wikiData | Q104198333 |