18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,14,20-pentone
| Internal ID | 5b4334ef-a37e-4fab-907d-ea5c7aa75af8 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,14,20-pentone |
| SMILES (Canonical) | CC1CC=CC2C(=O)C(C(C3C2(C(=O)CCC(=O)C(=O)C(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C |
| SMILES (Isomeric) | CC1CC=CC2C(=O)C(C(C3C2(C(=O)CCC(=O)C(=O)C(=C1)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)C |
| InChI | InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19-20,23,25,28,33H,8,12-13,15H2,1-4H3,(H,34,39) |
| InChI Key | ZVGDMFNGQGPHGS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N2O5 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.26242225 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,14,20-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/cf9082c0-8470-11ee-951d-ffcc1d754869.jpg "2D Structure of 18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,14,20-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.7913 | 79.13% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5929 | 59.29% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.8731 | 87.31% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6717 | 67.17% |
| BSEP inhibitior | + | 0.9943 | 99.43% |
| P-glycoprotein inhibitior | + | 0.8682 | 86.82% |
| P-glycoprotein substrate | + | 0.6569 | 65.69% |
| CYP3A4 substrate | + | 0.7104 | 71.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | + | 0.5099 | 50.99% |
| CYP2C9 inhibition | - | 0.6493 | 64.93% |
| CYP2C19 inhibition | - | 0.6138 | 61.38% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | - | 0.6968 | 69.68% |
| CYP2C8 inhibition | + | 0.6072 | 60.72% |
| CYP inhibitory promiscuity | + | 0.7963 | 79.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4134 | 41.34% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9698 | 96.98% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9415 | 94.15% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5440 | 54.40% |
| skin sensitisation | - | 0.8629 | 86.29% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5637 | 56.37% |
| Acute Oral Toxicity (c) | III | 0.4461 | 44.61% |
| Estrogen receptor binding | + | 0.8102 | 81.02% |
| Androgen receptor binding | + | 0.6624 | 66.24% |
| Thyroid receptor binding | + | 0.6921 | 69.21% |
| Glucocorticoid receptor binding | + | 0.8545 | 85.45% |
| Aromatase binding | + | 0.5483 | 54.83% |
| PPAR gamma | + | 0.7872 | 78.72% |
| Honey bee toxicity | - | 0.7181 | 71.81% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7740 | 77.40% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.59% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.41% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.86% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.59% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.59% | 93.99% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.70% | 97.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.93% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.49% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.56% | 92.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.01% | 96.39% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.65% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.67% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.57% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.49% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.48% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.54% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.45% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.70% | 85.14% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.22% | 96.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.18% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163085374 |
| LOTUS | LTS0099108 |
| wikiData | Q104202825 |