(+/-)-childinin C
| Internal ID | 059b3cf9-d66b-4644-9965-3b16461630be |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 3-(2,3-dimethoxy-5-methylphenyl)-5-hydroxy-7-methoxy-2-(3-methylbutyl)-3H-isoindol-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO5/c1-13(2)7-8-24-21(17-9-14(3)10-19(28-5)22(17)29-6)16-11-15(25)12-18(27-4)20(16)23(24)26/h9-13,21,25H,7-8H2,1-6H3 |
| InChI Key | JIUDAJHGOQAJBK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H29NO5 |
| Molecular Weight | 399.50 g/mol |
| Exact Mass | 399.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | + | 0.8380 | 83.80% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7716 | 77.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6462 | 64.62% |
| BSEP inhibitior | + | 0.7383 | 73.83% |
| P-glycoprotein inhibitior | + | 0.6872 | 68.72% |
| P-glycoprotein substrate | - | 0.6137 | 61.37% |
| CYP3A4 substrate | + | 0.6281 | 62.81% |
| CYP2C9 substrate | - | 0.5939 | 59.39% |
| CYP2D6 substrate | - | 0.8039 | 80.39% |
| CYP3A4 inhibition | - | 0.6977 | 69.77% |
| CYP2C9 inhibition | - | 0.7642 | 76.42% |
| CYP2C19 inhibition | - | 0.7193 | 71.93% |
| CYP2D6 inhibition | - | 0.8721 | 87.21% |
| CYP1A2 inhibition | - | 0.7333 | 73.33% |
| CYP2C8 inhibition | + | 0.4828 | 48.28% |
| CYP inhibitory promiscuity | - | 0.8296 | 82.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6123 | 61.23% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9033 | 90.33% |
| Skin irritation | - | 0.8155 | 81.55% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.6437 | 64.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4606 | 46.06% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9110 | 91.10% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7463 | 74.63% |
| Acute Oral Toxicity (c) | III | 0.7343 | 73.43% |
| Estrogen receptor binding | + | 0.7941 | 79.41% |
| Androgen receptor binding | + | 0.6741 | 67.41% |
| Thyroid receptor binding | + | 0.7468 | 74.68% |
| Glucocorticoid receptor binding | + | 0.8535 | 85.35% |
| Aromatase binding | + | 0.6289 | 62.89% |
| PPAR gamma | + | 0.6832 | 68.32% |
| Honey bee toxicity | - | 0.9023 | 90.23% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9104 | 91.04% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.34% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.14% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.09% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.98% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.84% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.83% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.32% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.95% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.26% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.38% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.49% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.38% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.34% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.66% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.35% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.72% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139590852 |
| LOTUS | LTS0188804 |
| wikiData | Q104169580 |