8,10-dihydroxy-7,9-dimethyl-2,6-dioxo-10b-pent-3-enyl-3,4-dihydro-1H-pyrimido[2,1-a]isoindole-4-carboxylic acid
| Internal ID | 2b54cb35-a904-42ef-8fb5-4239f8d0740f |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 8,10-dihydroxy-7,9-dimethyl-2,6-dioxo-10b-pent-3-enyl-3,4-dihydro-1H-pyrimido[2,1-a]isoindole-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22N2O6/c1-4-5-6-7-19-14-13(9(2)15(23)10(3)16(14)24)17(25)21(19)11(18(26)27)8-12(22)20-19/h4-5,11,23-24H,6-8H2,1-3H3,(H,20,22)(H,26,27) |
| InChI Key | JAGZSCWWTWDTAC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22N2O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.14778643 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 8,10-dihydroxy-7,9-dimethyl-2,6-dioxo-10b-pent-3-enyl-3,4-dihydro-1H-pyrimido[2,1-a]isoindole-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7ea76a40-835d-11ee-862c-9fc890857950.jpg "2D Structure of 8,10-dihydroxy-7,9-dimethyl-2,6-dioxo-10b-pent-3-enyl-3,4-dihydro-1H-pyrimido[2,1-a]isoindole-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8950 | 89.50% |
| Caco-2 | - | 0.6419 | 64.19% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7251 | 72.51% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.8153 | 81.53% |
| OATP1B3 inhibitior | + | 0.9190 | 91.90% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8171 | 81.71% |
| BSEP inhibitior | + | 0.5936 | 59.36% |
| P-glycoprotein inhibitior | - | 0.8866 | 88.66% |
| P-glycoprotein substrate | - | 0.5718 | 57.18% |
| CYP3A4 substrate | + | 0.6042 | 60.42% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8759 | 87.59% |
| CYP3A4 inhibition | - | 0.8682 | 86.82% |
| CYP2C9 inhibition | - | 0.8096 | 80.96% |
| CYP2C19 inhibition | - | 0.7689 | 76.89% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.8538 | 85.38% |
| CYP2C8 inhibition | - | 0.7046 | 70.46% |
| CYP inhibitory promiscuity | - | 0.6446 | 64.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5766 | 57.66% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.8025 | 80.25% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4807 | 48.07% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5315 | 53.15% |
| skin sensitisation | - | 0.8763 | 87.63% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8858 | 88.58% |
| Acute Oral Toxicity (c) | III | 0.5441 | 54.41% |
| Estrogen receptor binding | + | 0.5301 | 53.01% |
| Androgen receptor binding | + | 0.7157 | 71.57% |
| Thyroid receptor binding | - | 0.5414 | 54.14% |
| Glucocorticoid receptor binding | + | 0.7459 | 74.59% |
| Aromatase binding | - | 0.6917 | 69.17% |
| PPAR gamma | + | 0.6597 | 65.97% |
| Honey bee toxicity | - | 0.8934 | 89.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8236 | 82.36% |
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 | 95.77% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.10% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.78% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.92% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.21% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.66% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.99% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.29% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.33% | 93.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.38% | 90.08% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.14% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.39% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.10% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815281 |
| LOTUS | LTS0145768 |
| wikiData | Q104169319 |