(11S,12R)-11-ethoxy-12-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
| Internal ID | f23bacfe-7fe3-471c-a09d-5769397f2f11 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (11S,12R)-11-ethoxy-12-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H17N3O3/c1-2-26-17-15-11-7-3-5-9-13(11)21-16(15)18-22-14-10-6-4-8-12(14)19(24)23(18)20(17)25/h3-10,17,20-21,25H,2H2,1H3/t17-,20+/m0/s1 |
| InChI Key | FVPYNODFRJXCJH-FXAWDEMLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H17N3O3 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.12699141 g/mol |
| Topological Polar Surface Area (TPSA) | 77.90 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (11S,12R)-11-ethoxy-12-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/32bacf90-829e-11ee-a1c3-2f444f416c4c.jpg "2D Structure of (11S,12R)-11-ethoxy-12-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | + | 0.7604 | 76.04% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7578 | 75.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9006 | 90.06% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8566 | 85.66% |
| BSEP inhibitior | + | 0.7898 | 78.98% |
| P-glycoprotein inhibitior | + | 0.6955 | 69.55% |
| P-glycoprotein substrate | - | 0.7932 | 79.32% |
| CYP3A4 substrate | + | 0.6296 | 62.96% |
| CYP2C9 substrate | - | 0.6119 | 61.19% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.8433 | 84.33% |
| CYP2C9 inhibition | - | 0.7412 | 74.12% |
| CYP2C19 inhibition | - | 0.8084 | 80.84% |
| CYP2D6 inhibition | - | 0.7961 | 79.61% |
| CYP1A2 inhibition | + | 0.7337 | 73.37% |
| CYP2C8 inhibition | + | 0.5681 | 56.81% |
| CYP inhibitory promiscuity | + | 0.6623 | 66.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5987 | 59.87% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8616 | 86.16% |
| Skin irritation | - | 0.8528 | 85.28% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4801 | 48.01% |
| Micronuclear | + | 0.9259 | 92.59% |
| Hepatotoxicity | + | 0.5176 | 51.76% |
| skin sensitisation | - | 0.9168 | 91.68% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5903 | 59.03% |
| Acute Oral Toxicity (c) | III | 0.5780 | 57.80% |
| Estrogen receptor binding | + | 0.6994 | 69.94% |
| Androgen receptor binding | + | 0.6227 | 62.27% |
| Thyroid receptor binding | + | 0.6725 | 67.25% |
| Glucocorticoid receptor binding | + | 0.6850 | 68.50% |
| Aromatase binding | + | 0.7312 | 73.12% |
| PPAR gamma | + | 0.6179 | 61.79% |
| Honey bee toxicity | - | 0.8769 | 87.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5668 | 56.68% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.76% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.09% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.99% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.79% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.67% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.67% | 94.62% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.80% | 97.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.91% | 94.75% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 84.68% | 96.47% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.07% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.72% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.68% | 96.67% |
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 | 56954935 |
| LOTUS | LTS0018322 |
| wikiData | Q105002690 |