(11-Ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
| Internal ID | 1541bdcb-036f-409a-a919-9aa44d8401d4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H54N2O10/c1-6-44-22-40(23-55-38(48)26-14-10-11-15-29(26)45-32(46)18-24(2)37(45)47)17-16-31(52-4)42-28-19-27-30(51-3)20-41(49,43(50,39(42)44)36(53-5)35(40)42)33(28)34(27)54-21-25-12-8-7-9-13-25/h7-15,24,27-28,30-31,33-36,39,49-50H,6,16-23H2,1-5H3 |
| InChI Key | QGSCOUYMMQMFSA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H54N2O10 |
| Molecular Weight | 758.90 g/mol |
| Exact Mass | 758.37784592 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (11-Ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b8991450-84c1-11ee-bfe0-79571e1156c5.jpg "2D Structure of (11-Ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7120 | 71.20% |
| Caco-2 | - | 0.8365 | 83.65% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6126 | 61.26% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8346 | 83.46% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9930 | 99.30% |
| P-glycoprotein inhibitior | + | 0.7900 | 79.00% |
| P-glycoprotein substrate | + | 0.7549 | 75.49% |
| CYP3A4 substrate | + | 0.7419 | 74.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7782 | 77.82% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9387 | 93.87% |
| CYP2C8 inhibition | + | 0.8045 | 80.45% |
| CYP inhibitory promiscuity | - | 0.9484 | 94.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6126 | 61.26% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9202 | 92.02% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.7332 | 73.32% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8298 | 82.98% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6119 | 61.19% |
| skin sensitisation | - | 0.8927 | 89.27% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8754 | 87.54% |
| Acute Oral Toxicity (c) | III | 0.5759 | 57.59% |
| Estrogen receptor binding | + | 0.8450 | 84.50% |
| Androgen receptor binding | + | 0.7806 | 78.06% |
| Thyroid receptor binding | + | 0.5556 | 55.56% |
| Glucocorticoid receptor binding | + | 0.6949 | 69.49% |
| Aromatase binding | + | 0.6457 | 64.57% |
| PPAR gamma | + | 0.7731 | 77.31% |
| Honey bee toxicity | - | 0.6965 | 69.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9611 | 96.11% |
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% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.92% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 97.10% | 92.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.64% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.37% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.76% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.80% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.18% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.52% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.84% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 86.36% | 88.42% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.89% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.02% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.38% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.70% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.24% | 97.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.86% | 95.89% |
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 | 162892410 |
| LOTUS | LTS0102848 |
| wikiData | Q105220612 |