(2R,9S,13S,15R,17R,25R)-17-ethyl-21,22-dimethoxy-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one
| Internal ID | 05d8a5e4-57f4-48ed-9931-a2ea89fe7595 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | (2R,9S,13S,15R,17R,25R)-17-ethyl-21,22-dimethoxy-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30N2O5/c1-4-14-13-31-22-20-15(10-16(29-2)21(22)30-3)25-7-9-26-8-5-6-24(23(25)26)12-19(28)32-18(24)11-17(25)27(14)20/h5-6,10,14,17-18,23H,4,7-9,11-13H2,1-3H3/t14-,17-,18+,23+,24+,25-/m1/s1 |
| InChI Key | BCNQBLDOHDCWRS-AALZMPKMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H30N2O5 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.21547206 g/mol |
| Topological Polar Surface Area (TPSA) | 60.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R,9S,13S,15R,17R,25R)-17-ethyl-21,22-dimethoxy-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/948333e0-7f99-11ee-98a0-d50811f6abe3.jpg "2D Structure of (2R,9S,13S,15R,17R,25R)-17-ethyl-21,22-dimethoxy-12,19-dioxa-5,16-diazaheptacyclo[14.7.1.12,5.02,15.09,13.020,24.09,25]pentacosa-1(23),7,20(24),21-tetraen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | + | 0.7459 | 74.59% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5868 | 58.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9691 | 96.91% |
| P-glycoprotein inhibitior | + | 0.8061 | 80.61% |
| P-glycoprotein substrate | + | 0.6904 | 69.04% |
| CYP3A4 substrate | + | 0.6763 | 67.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3509 | 35.09% |
| CYP3A4 inhibition | - | 0.7518 | 75.18% |
| CYP2C9 inhibition | - | 0.9161 | 91.61% |
| CYP2C19 inhibition | - | 0.8243 | 82.43% |
| CYP2D6 inhibition | - | 0.6792 | 67.92% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | + | 0.4589 | 45.89% |
| CYP inhibitory promiscuity | + | 0.5068 | 50.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5298 | 52.98% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9597 | 95.97% |
| Skin irritation | - | 0.8245 | 82.45% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.5372 | 53.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7531 | 75.31% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8410 | 84.10% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7783 | 77.83% |
| Acute Oral Toxicity (c) | III | 0.7243 | 72.43% |
| Estrogen receptor binding | + | 0.8222 | 82.22% |
| Androgen receptor binding | + | 0.7148 | 71.48% |
| Thyroid receptor binding | - | 0.5112 | 51.12% |
| Glucocorticoid receptor binding | + | 0.6642 | 66.42% |
| Aromatase binding | + | 0.5451 | 54.51% |
| PPAR gamma | + | 0.6413 | 64.13% |
| Honey bee toxicity | - | 0.6687 | 66.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9222 | 92.22% |
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 | 98.03% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.34% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.80% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.60% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.85% | 96.77% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.51% | 96.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.05% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.83% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.47% | 82.69% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.91% | 94.42% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.13% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.34% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.53% | 92.62% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.98% | 98.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.86% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.36% | 89.50% |
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 | 163048587 |
| LOTUS | LTS0014365 |
| wikiData | Q105384975 |