Methyl 12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
| Internal ID | 9fff577c-f075-4ab9-9884-2ae7633808e9 |
| Taxonomy | Alkaloids and derivatives > Plumeran-type alkaloids |
| IUPAC Name | methyl 12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3 |
| InChI Key | FXUFRJQCBVSCRZ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/93d80180-8799-11ee-b2bc-97629c3b948f.jpg "2D Structure of Methyl 12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9509 | 95.09% |
| Caco-2 | + | 0.7461 | 74.61% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8018 | 80.18% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.8473 | 84.73% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.8609 | 86.09% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8623 | 86.23% |
| P-glycoprotein inhibitior | - | 0.7289 | 72.89% |
| P-glycoprotein substrate | + | 0.8335 | 83.35% |
| CYP3A4 substrate | + | 0.6962 | 69.62% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | - | 0.8710 | 87.10% |
| CYP2C9 inhibition | - | 0.7798 | 77.98% |
| CYP2C19 inhibition | - | 0.8163 | 81.63% |
| CYP2D6 inhibition | + | 0.5237 | 52.37% |
| CYP1A2 inhibition | - | 0.7410 | 74.10% |
| CYP2C8 inhibition | + | 0.6808 | 68.08% |
| CYP inhibitory promiscuity | + | 0.5412 | 54.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5967 | 59.67% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9892 | 98.92% |
| Skin irritation | - | 0.7618 | 76.18% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7100 | 71.00% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8325 | 83.25% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7427 | 74.27% |
| Acute Oral Toxicity (c) | III | 0.5914 | 59.14% |
| Estrogen receptor binding | + | 0.7024 | 70.24% |
| Androgen receptor binding | + | 0.6778 | 67.78% |
| Thyroid receptor binding | + | 0.6242 | 62.42% |
| Glucocorticoid receptor binding | + | 0.7927 | 79.27% |
| Aromatase binding | + | 0.6773 | 67.73% |
| PPAR gamma | + | 0.7600 | 76.00% |
| Honey bee toxicity | - | 0.9113 | 91.13% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9755 | 97.55% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.22% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.06% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.24% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.79% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.08% | 89.63% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.68% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.17% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.95% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.66% | 93.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.33% | 97.28% |
| CHEMBL240 | Q12809 | HERG | 83.75% | 89.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.04% | 94.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.15% | 90.93% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.64% | 91.79% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.45% | 90.24% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.21% | 91.03% |
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 | 4490289 |
| LOTUS | LTS0123946 |
| wikiData | Q105004300 |