6-Hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,18-trione
| Internal ID | 0cc8fa8e-b52a-4a7d-89e7-c27141c00055 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | 6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-19,22,26H,6-7,10H2,1-5H3,(H,25,29) |
| InChI Key | BVKOTAZOMFVYMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H33NO4 |
| Molecular Weight | 399.50 g/mol |
| Exact Mass | 399.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,18-trione](https://plantaedb.com/storage/docs/compounds/2023/11/464fe710-832b-11ee-a446-2dae05d7be16.jpg "2D Structure of 6-Hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,18-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.5357 | 53.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5812 | 58.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.7306 | 73.06% |
| P-glycoprotein inhibitior | - | 0.6190 | 61.90% |
| P-glycoprotein substrate | + | 0.5982 | 59.82% |
| CYP3A4 substrate | + | 0.6099 | 60.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.8976 | 89.76% |
| CYP2C9 inhibition | - | 0.8137 | 81.37% |
| CYP2C19 inhibition | - | 0.8581 | 85.81% |
| CYP2D6 inhibition | - | 0.9334 | 93.34% |
| CYP1A2 inhibition | - | 0.8315 | 83.15% |
| CYP2C8 inhibition | - | 0.7063 | 70.63% |
| CYP inhibitory promiscuity | - | 0.7913 | 79.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5282 | 52.82% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9865 | 98.65% |
| Skin irritation | - | 0.7085 | 70.85% |
| Skin corrosion | - | 0.8993 | 89.93% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5339 | 53.39% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5057 | 50.57% |
| skin sensitisation | - | 0.8132 | 81.32% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7760 | 77.60% |
| Acute Oral Toxicity (c) | III | 0.5002 | 50.02% |
| Estrogen receptor binding | + | 0.6063 | 60.63% |
| Androgen receptor binding | + | 0.6802 | 68.02% |
| Thyroid receptor binding | + | 0.5829 | 58.29% |
| Glucocorticoid receptor binding | + | 0.7854 | 78.54% |
| Aromatase binding | + | 0.6418 | 64.18% |
| PPAR gamma | + | 0.6786 | 67.86% |
| Honey bee toxicity | - | 0.8354 | 83.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6466 | 64.66% |
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 | 98.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.62% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.94% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.64% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.19% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.91% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.26% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.98% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.31% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.53% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.22% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.42% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.18% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.53% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.72% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.12% | 88.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.67% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.41% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72731352 |
| LOTUS | LTS0274903 |
| wikiData | Q104946622 |