5-hydroxy-18-[1H-indol-3-yl(methoxy)methyl]-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,6,20-trione
| Internal ID | 163d723d-1358-40da-a40c-1bf4203435d4 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5-hydroxy-18-[1H-indol-3-yl(methoxy)methyl]-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,6,20-trione |
| SMILES (Canonical) | CC1CC=CC2C=C(C(C3C2(C(=O)CCC(C(=O)C(=C1)C)O)C(=O)NC3C(C4=CNC5=CC=CC=C54)OC)C)C |
| SMILES (Isomeric) | CC1CC=CC2C=C(C(C3C2(C(=O)CCC(C(=O)C(=C1)C)O)C(=O)NC3C(C4=CNC5=CC=CC=C54)OC)C)C |
| InChI | InChI=1S/C33H40N2O5/c1-18-9-8-10-22-16-19(2)21(4)28-29(31(40-5)24-17-34-25-12-7-6-11-23(24)25)35-32(39)33(22,28)27(37)14-13-26(36)30(38)20(3)15-18/h6-8,10-12,15-18,21-22,26,28-29,31,34,36H,9,13-14H2,1-5H3,(H,35,39) |
| InChI Key | JGTOXGPLZVQLAM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40N2O5 |
| Molecular Weight | 544.70 g/mol |
| Exact Mass | 544.29372238 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-18-[1H-indol-3-yl(methoxy)methyl]-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,6,20-trione](https://plantaedb.com/storage/docs/compounds/2023/11/9de1e9c0-867f-11ee-bc8c-ad1013d1bd79.jpg "2D Structure of 5-hydroxy-18-[1H-indol-3-yl(methoxy)methyl]-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,6,20-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9683 | 96.83% |
| Caco-2 | - | 0.7761 | 77.61% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5345 | 53.45% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7143 | 71.43% |
| BSEP inhibitior | + | 0.9939 | 99.39% |
| P-glycoprotein inhibitior | + | 0.8493 | 84.93% |
| P-glycoprotein substrate | + | 0.6874 | 68.74% |
| CYP3A4 substrate | + | 0.7272 | 72.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.7451 | 74.51% |
| CYP2C9 inhibition | - | 0.7207 | 72.07% |
| CYP2C19 inhibition | - | 0.6984 | 69.84% |
| CYP2D6 inhibition | - | 0.9210 | 92.10% |
| CYP1A2 inhibition | - | 0.7303 | 73.03% |
| CYP2C8 inhibition | + | 0.5945 | 59.45% |
| CYP inhibitory promiscuity | - | 0.5296 | 52.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4173 | 41.73% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9556 | 95.56% |
| Skin irritation | - | 0.7799 | 77.99% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8573 | 85.73% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5536 | 55.36% |
| skin sensitisation | - | 0.8716 | 87.16% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8008 | 80.08% |
| Acute Oral Toxicity (c) | III | 0.4362 | 43.62% |
| Estrogen receptor binding | + | 0.7744 | 77.44% |
| Androgen receptor binding | + | 0.6888 | 68.88% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | + | 0.8535 | 85.35% |
| Aromatase binding | + | 0.5585 | 55.85% |
| PPAR gamma | + | 0.7467 | 74.67% |
| Honey bee toxicity | - | 0.6891 | 68.91% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6902 | 69.02% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.77% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.36% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.77% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.22% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.87% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.80% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.67% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.53% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.31% | 93.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.26% | 92.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.43% | 96.39% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.69% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.60% | 86.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.38% | 95.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.23% | 88.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.77% | 83.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.24% | 97.64% |
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 | 162815004 |
| LOTUS | LTS0220029 |
| wikiData | Q104169513 |