1-Hydroxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-2,14,20-trione
| Internal ID | 1cfda05f-f0d5-4f44-9a13-ef6bf628b007 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 1-hydroxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-2,14,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21N3O4/c1-11(2)10-15-17-16(12-6-3-4-7-13(12)22-17)18(25)21(28)20(27)23-9-5-8-14(23)19(26)24(15)21/h3-4,6-7,10,14-15,22,28H,5,8-9H2,1-2H3 |
| InChI Key | PRHXKXPDGLCPPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21N3O4 |
| Molecular Weight | 379.40 g/mol |
| Exact Mass | 379.15320616 g/mol |
| Topological Polar Surface Area (TPSA) | 93.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-2,14,20-trione](https://plantaedb.com/storage/docs/compounds/2023/11/2da7a860-8005-11ee-bb85-8b82c3201645.jpg "2D Structure of 1-Hydroxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-2,14,20-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8678 | 86.78% |
| Caco-2 | + | 0.5605 | 56.05% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8654 | 86.54% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.8699 | 86.99% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7020 | 70.20% |
| BSEP inhibitior | + | 0.9132 | 91.32% |
| P-glycoprotein inhibitior | - | 0.4695 | 46.95% |
| P-glycoprotein substrate | - | 0.5277 | 52.77% |
| CYP3A4 substrate | + | 0.6859 | 68.59% |
| CYP2C9 substrate | + | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | - | 0.9312 | 93.12% |
| CYP2C9 inhibition | - | 0.7360 | 73.60% |
| CYP2C19 inhibition | - | 0.8534 | 85.34% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | - | 0.6462 | 64.62% |
| CYP2C8 inhibition | - | 0.6839 | 68.39% |
| CYP inhibitory promiscuity | - | 0.6720 | 67.20% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | - | 0.7931 | 79.31% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5476 | 54.76% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5157 | 51.57% |
| skin sensitisation | - | 0.8823 | 88.23% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5189 | 51.89% |
| Acute Oral Toxicity (c) | III | 0.5439 | 54.39% |
| Estrogen receptor binding | + | 0.5918 | 59.18% |
| Androgen receptor binding | + | 0.8079 | 80.79% |
| Thyroid receptor binding | - | 0.5050 | 50.50% |
| Glucocorticoid receptor binding | + | 0.6888 | 68.88% |
| Aromatase binding | + | 0.6207 | 62.07% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.8318 | 83.18% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8876 | 88.76% |
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 | 99.24% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.65% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 97.27% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.01% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.91% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 93.95% | 89.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.28% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.01% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.71% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.40% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.00% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.87% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.19% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.40% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.82% | 82.69% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.74% | 95.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.71% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.47% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.79% | 95.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.21% | 97.64% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.81% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.62% | 93.04% |
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 | 85180518 |
| LOTUS | LTS0059415 |
| wikiData | Q104195283 |