Methyl 17-methoxy-5,11-diazatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraene-4-carboxylate
| Internal ID | e256ee37-453a-4e36-8d3d-4af012ba7519 |
| Taxonomy | Alkaloids and derivatives > Erythrina alkaloids > Homoerythrinane alkaloids |
| IUPAC Name | methyl 17-methoxy-5,11-diazatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraene-4-carboxylate |
| SMILES (Canonical) | COC1CC=C2CCN3C2(C1)C4=CC(=NC=C4CCC3)C(=O)OC |
| SMILES (Isomeric) | COC1CC=C2CCN3C2(C1)C4=CC(=NC=C4CCC3)C(=O)OC |
| InChI | InChI=1S/C19H24N2O3/c1-23-15-6-5-14-7-9-21-8-3-4-13-12-20-17(18(22)24-2)10-16(13)19(14,21)11-15/h5,10,12,15H,3-4,6-9,11H2,1-2H3 |
| InChI Key | OHBQZXBAGISRFS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24N2O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 51.70 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 17-methoxy-5,11-diazatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraene-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-17-methoxy-511-diazatetracyclo9700114027octadeca-24614-tetraene-4-carboxylate.jpg "2D Structure of Methyl 17-methoxy-5,11-diazatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,14-tetraene-4-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.7586 | 75.86% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7781 | 77.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9136 | 91.36% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8708 | 87.08% |
| P-glycoprotein inhibitior | - | 0.6919 | 69.19% |
| P-glycoprotein substrate | - | 0.5166 | 51.66% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.3731 | 37.31% |
| CYP3A4 inhibition | - | 0.7066 | 70.66% |
| CYP2C9 inhibition | - | 0.8502 | 85.02% |
| CYP2C19 inhibition | - | 0.8847 | 88.47% |
| CYP2D6 inhibition | - | 0.6747 | 67.47% |
| CYP1A2 inhibition | - | 0.7999 | 79.99% |
| CYP2C8 inhibition | - | 0.5638 | 56.38% |
| CYP inhibitory promiscuity | - | 0.5834 | 58.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6146 | 61.46% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9802 | 98.02% |
| Skin irritation | - | 0.7908 | 79.08% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8061 | 80.61% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8183 | 81.83% |
| Acute Oral Toxicity (c) | III | 0.6046 | 60.46% |
| Estrogen receptor binding | - | 0.5199 | 51.99% |
| Androgen receptor binding | - | 0.5759 | 57.59% |
| Thyroid receptor binding | + | 0.6019 | 60.19% |
| Glucocorticoid receptor binding | + | 0.5839 | 58.39% |
| Aromatase binding | - | 0.5145 | 51.45% |
| PPAR gamma | + | 0.5635 | 56.35% |
| Honey bee toxicity | - | 0.8259 | 82.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7843 | 78.43% |
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 | 99.51% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.08% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.20% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.64% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.91% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.24% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.17% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.03% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.90% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.88% | 86.33% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.81% | 91.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.58% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.61% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.32% | 99.17% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.92% | 91.03% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.51% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14081834 |
| LOTUS | LTS0140830 |
| wikiData | Q105191992 |