(23S)-23-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
| Internal ID | 2c8a24d2-372f-428c-a4c0-ab153b80cc83 |
| Taxonomy | Alkaloids and derivatives > Benzophenanthridine alkaloids > Dihydrobenzophenanthridine alkaloids |
| IUPAC Name | (23S)-23-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene |
| SMILES (Canonical) | CCOC1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6 |
| SMILES (Isomeric) | CCO[C@H]1C2=C(C=CC3=C2OCO3)C4=C(N1C)C5=CC6=C(C=C5C=C4)OCO6 |
| InChI | InChI=1S/C22H19NO5/c1-3-24-22-19-13(6-7-16-21(19)28-11-25-16)14-5-4-12-8-17-18(27-10-26-17)9-15(12)20(14)23(22)2/h4-9,22H,3,10-11H2,1-2H3/t22-/m0/s1 |
| InChI Key | FCEXWTOTHXCQCQ-QFIPXVFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H19NO5 |
| Molecular Weight | 377.40 g/mol |
| Exact Mass | 377.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (23S)-23-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene](https://plantaedb.com/storage/docs/compounds/2023/07/198d7440-2556-11ee-aeb7-313092719b2a.jpg "2D Structure of (23S)-23-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8856 | 88.56% |
| Caco-2 | + | 0.8877 | 88.77% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.3911 | 39.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8951 | 89.51% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8848 | 88.48% |
| BSEP inhibitior | + | 0.9637 | 96.37% |
| P-glycoprotein inhibitior | + | 0.8278 | 82.78% |
| P-glycoprotein substrate | + | 0.5117 | 51.17% |
| CYP3A4 substrate | + | 0.5688 | 56.88% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7186 | 71.86% |
| CYP3A4 inhibition | + | 0.7838 | 78.38% |
| CYP2C9 inhibition | + | 0.5292 | 52.92% |
| CYP2C19 inhibition | + | 0.8501 | 85.01% |
| CYP2D6 inhibition | - | 0.5147 | 51.47% |
| CYP1A2 inhibition | + | 0.8156 | 81.56% |
| CYP2C8 inhibition | - | 0.5719 | 57.19% |
| CYP inhibitory promiscuity | + | 0.9215 | 92.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4681 | 46.81% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9407 | 94.07% |
| Skin irritation | - | 0.8176 | 81.76% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8339 | 83.39% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5075 | 50.75% |
| skin sensitisation | - | 0.8508 | 85.08% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4862 | 48.62% |
| Acute Oral Toxicity (c) | III | 0.7401 | 74.01% |
| Estrogen receptor binding | + | 0.9316 | 93.16% |
| Androgen receptor binding | + | 0.7994 | 79.94% |
| Thyroid receptor binding | + | 0.7059 | 70.59% |
| Glucocorticoid receptor binding | + | 0.9161 | 91.61% |
| Aromatase binding | + | 0.5911 | 59.11% |
| PPAR gamma | + | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.8507 | 85.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8249 | 82.49% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.99% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.12% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.21% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.77% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.86% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.12% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.86% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.34% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
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