1-Hydroxy-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
| Internal ID | 2bf306a8-8fbe-49aa-8a2c-811bf911cc22 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 1-hydroxy-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H25N3O4/c1-12(2)9-18-19-15(14-7-6-13(29-3)10-16(14)23-19)11-22(28)21(27)24-8-4-5-17(24)20(26)25(18)22/h6-7,9-10,17-18,23,28H,4-5,8,11H2,1-3H3 |
| InChI Key | GAQLGONAVPUXSP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H25N3O4 |
| Molecular Weight | 395.50 g/mol |
| Exact Mass | 395.18450629 g/mol |
| Topological Polar Surface Area (TPSA) | 85.90 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/715fc6d0-8562-11ee-a3f7-bbbe1a7661dd.jpg "2D Structure of 1-Hydroxy-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9388 | 93.88% |
| Caco-2 | + | 0.7144 | 71.44% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8081 | 80.81% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.8385 | 83.85% |
| OATP1B3 inhibitior | + | 0.9097 | 90.97% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9718 | 97.18% |
| P-glycoprotein inhibitior | - | 0.4677 | 46.77% |
| P-glycoprotein substrate | + | 0.5542 | 55.42% |
| CYP3A4 substrate | + | 0.7012 | 70.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8108 | 81.08% |
| CYP3A4 inhibition | - | 0.8496 | 84.96% |
| CYP2C9 inhibition | - | 0.8473 | 84.73% |
| CYP2C19 inhibition | - | 0.7998 | 79.98% |
| CYP2D6 inhibition | - | 0.9023 | 90.23% |
| CYP1A2 inhibition | - | 0.7484 | 74.84% |
| CYP2C8 inhibition | - | 0.6991 | 69.91% |
| CYP inhibitory promiscuity | - | 0.8239 | 82.39% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5473 | 54.73% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9516 | 95.16% |
| Skin irritation | - | 0.7767 | 77.67% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5057 | 50.57% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6032 | 60.32% |
| skin sensitisation | - | 0.8836 | 88.36% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7449 | 74.49% |
| Acute Oral Toxicity (c) | III | 0.6358 | 63.58% |
| Estrogen receptor binding | + | 0.7381 | 73.81% |
| Androgen receptor binding | + | 0.8120 | 81.20% |
| Thyroid receptor binding | + | 0.5801 | 58.01% |
| Glucocorticoid receptor binding | + | 0.6976 | 69.76% |
| Aromatase binding | + | 0.6977 | 69.77% |
| PPAR gamma | + | 0.6571 | 65.71% |
| Honey bee toxicity | - | 0.7874 | 78.74% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8440 | 84.40% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.94% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 98.68% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.99% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.65% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.67% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.65% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.13% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.15% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.69% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.41% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.14% | 99.18% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.07% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.59% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.85% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.61% | 82.69% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.35% | 82.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.59% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.29% | 94.75% |
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 | 76029141 |
| LOTUS | LTS0183643 |
| wikiData | Q104166956 |