19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,21-dione
| Internal ID | e33f2b2d-838c-4235-808b-90f999e6aed2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H38N2O3/c1-19-10-5-8-15-27(35)32-24(13-9-11-20(2)16-19)29-31(4,37-29)21(3)28(32)26(34-30(32)36)17-22-18-33-25-14-7-6-12-23(22)25/h6-9,12-16,18,20-21,24,26,28-29,33H,5,10-11,17H2,1-4H3,(H,34,36) |
| InChI Key | WDTVRLZSWNFOOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H38N2O3 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.28824308 g/mol |
| Topological Polar Surface Area (TPSA) | 74.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b4fd5000-856c-11ee-97e7-774d1f601c85.jpg "2D Structure of 19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | - | 0.7266 | 72.66% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5812 | 58.12% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8542 | 85.42% |
| P-glycoprotein substrate | + | 0.6786 | 67.86% |
| CYP3A4 substrate | + | 0.7262 | 72.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8793 | 87.93% |
| CYP3A4 inhibition | + | 0.7934 | 79.34% |
| CYP2C9 inhibition | - | 0.5286 | 52.86% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8372 | 83.72% |
| CYP1A2 inhibition | - | 0.5170 | 51.70% |
| CYP2C8 inhibition | + | 0.7024 | 70.24% |
| CYP inhibitory promiscuity | + | 0.8668 | 86.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4936 | 49.36% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9715 | 97.15% |
| Skin irritation | - | 0.7627 | 76.27% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8613 | 86.13% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5068 | 50.68% |
| skin sensitisation | - | 0.8353 | 83.53% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | II | 0.4809 | 48.09% |
| Estrogen receptor binding | + | 0.7608 | 76.08% |
| Androgen receptor binding | + | 0.6454 | 64.54% |
| Thyroid receptor binding | + | 0.6669 | 66.69% |
| Glucocorticoid receptor binding | + | 0.8102 | 81.02% |
| Aromatase binding | + | 0.6708 | 67.08% |
| PPAR gamma | + | 0.7785 | 77.85% |
| Honey bee toxicity | - | 0.6141 | 61.41% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5653 | 56.53% |
| Fish aquatic toxicity | + | 0.9782 | 97.82% |
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 | 99.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.90% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.34% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.51% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.76% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.58% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.01% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.83% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.64% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.06% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.67% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.93% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.34% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.70% | 94.73% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.38% | 96.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.05% | 97.64% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.02% | 96.39% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.70% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.35% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.08% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.89% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.49% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.93% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.85% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.07% | 86.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.88% | 95.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.61% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.58% | 94.80% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.13% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85082846 |
| LOTUS | LTS0246314 |
| wikiData | Q105302695 |