5-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,6,20-trione
| Internal ID | 5c24b41d-c186-4b5a-a0b5-3bee1c2e0059 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | 5-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,6,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26-27,29,33,35H,8,12-13,16H2,1-4H3,(H,34,38) |
| InChI Key | CRHLZSYWDYOVAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H38N2O4 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.28315770 g/mol |
| Topological Polar Surface Area (TPSA) | 99.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-18-(1H-indol-3-ylmethyl)-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/2023/11/0846b200-8556-11ee-a275-917659291b7a.jpg "2D Structure of 5-hydroxy-18-(1H-indol-3-ylmethyl)-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 | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.7812 | 78.12% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5866 | 58.66% |
| OATP2B1 inhibitior | - | 0.7174 | 71.74% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6843 | 68.43% |
| BSEP inhibitior | + | 0.9911 | 99.11% |
| P-glycoprotein inhibitior | + | 0.8055 | 80.55% |
| P-glycoprotein substrate | + | 0.6472 | 64.72% |
| CYP3A4 substrate | + | 0.7071 | 70.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.6544 | 65.44% |
| CYP2C9 inhibition | - | 0.7447 | 74.47% |
| CYP2C19 inhibition | - | 0.7342 | 73.42% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.7820 | 78.20% |
| CYP2C8 inhibition | + | 0.5459 | 54.59% |
| CYP inhibitory promiscuity | + | 0.6013 | 60.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4044 | 40.44% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9723 | 97.23% |
| Skin irritation | - | 0.7643 | 76.43% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8651 | 86.51% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7886 | 78.86% |
| Acute Oral Toxicity (c) | III | 0.3804 | 38.04% |
| Estrogen receptor binding | + | 0.8108 | 81.08% |
| Androgen receptor binding | + | 0.6770 | 67.70% |
| Thyroid receptor binding | + | 0.6581 | 65.81% |
| Glucocorticoid receptor binding | + | 0.8477 | 84.77% |
| Aromatase binding | + | 0.5673 | 56.73% |
| PPAR gamma | + | 0.7477 | 74.77% |
| Honey bee toxicity | - | 0.7780 | 77.80% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7889 | 78.89% |
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 | 98.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.20% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.01% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.13% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.80% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.61% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.84% | 88.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.41% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.01% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.23% | 94.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.17% | 97.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.98% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.09% | 96.39% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.75% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.28% | 93.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.70% | 89.62% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.15% | 96.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.59% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.42% | 92.94% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.48% | 98.59% |
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 | 163063272 |
| LOTUS | LTS0193713 |
| wikiData | Q103817971 |