14-Ethyl-4,6-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-19,21-diol
| Internal ID | b921c78f-b9a5-4ce8-acf2-f7888ff74fd8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | 14-ethyl-4,6-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-19,21-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)31-4)25(21(24)26,33-12-32-23)20(28)19(22)24/h13-21,27-28H,5-12H2,1-4H3 |
| InChI Key | UYLHWZRMCFINCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H39NO7 |
| Molecular Weight | 465.60 g/mol |
| Exact Mass | 465.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 14-Ethyl-4,6-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-19,21-diol](https://plantaedb.com/storage/docs/compounds/2023/11/fa8a1fa0-861d-11ee-ba4a-518f6379aca2.jpg "2D Structure of 14-Ethyl-4,6-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-19,21-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6828 | 68.28% |
| Caco-2 | - | 0.6201 | 62.01% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6960 | 69.60% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8917 | 89.17% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6773 | 67.73% |
| P-glycoprotein inhibitior | - | 0.9113 | 91.13% |
| P-glycoprotein substrate | + | 0.6406 | 64.06% |
| CYP3A4 substrate | + | 0.7035 | 70.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3849 | 38.49% |
| CYP3A4 inhibition | - | 0.9020 | 90.20% |
| CYP2C9 inhibition | - | 0.9087 | 90.87% |
| CYP2C19 inhibition | - | 0.8949 | 89.49% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.9296 | 92.96% |
| CYP2C8 inhibition | + | 0.6442 | 64.42% |
| CYP inhibitory promiscuity | - | 0.9358 | 93.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5492 | 54.92% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8850 | 88.50% |
| Skin irritation | - | 0.7934 | 79.34% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.6419 | 64.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3745 | 37.45% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5507 | 55.07% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6274 | 62.74% |
| Acute Oral Toxicity (c) | III | 0.4324 | 43.24% |
| Estrogen receptor binding | + | 0.7735 | 77.35% |
| Androgen receptor binding | + | 0.7441 | 74.41% |
| Thyroid receptor binding | + | 0.7013 | 70.13% |
| Glucocorticoid receptor binding | + | 0.5495 | 54.95% |
| Aromatase binding | + | 0.7065 | 70.65% |
| PPAR gamma | + | 0.6446 | 64.46% |
| Honey bee toxicity | - | 0.7759 | 77.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5959 | 59.59% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.70% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.88% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.45% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.44% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.00% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.61% | 92.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.92% | 97.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.61% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.46% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.15% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.98% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.78% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.05% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.66% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.51% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.50% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.00% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.99% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162894891 |
| LOTUS | LTS0061355 |
| wikiData | Q105281617 |