11-Ethyl-13-(hydroxymethyl)-6,8,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol
| Internal ID | 65c49332-1605-4c0e-92c2-d70dc0b9766a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | 11-ethyl-13-(hydroxymethyl)-6,8,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)OC)O)CO |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)OC)O)CO |
| InChI | InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(27)23-13-8-12-14(30-2)9-22(32-4,16(13)17(12)28)24(29,20(23)25)19(31-3)18(21)23/h12-20,26-29H,5-11H2,1-4H3 |
| InChI Key | WKTTWFXPJFMZKZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H39NO7 |
| Molecular Weight | 453.60 g/mol |
| Exact Mass | 453.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 11-Ethyl-13-(hydroxymethyl)-6,8,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol](https://plantaedb.com/storage/docs/compounds/2023/11/04dfd6f0-8176-11ee-b86c-15fd43bd9018.jpg "2D Structure of 11-Ethyl-13-(hydroxymethyl)-6,8,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7900 | 79.00% |
| Caco-2 | - | 0.7014 | 70.14% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6973 | 69.73% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9188 | 91.88% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6133 | 61.33% |
| P-glycoprotein inhibitior | - | 0.8899 | 88.99% |
| P-glycoprotein substrate | + | 0.6339 | 63.39% |
| CYP3A4 substrate | + | 0.7008 | 70.08% |
| CYP2C9 substrate | - | 0.8202 | 82.02% |
| CYP2D6 substrate | + | 0.3965 | 39.65% |
| CYP3A4 inhibition | - | 0.8460 | 84.60% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.9015 | 90.15% |
| CYP2D6 inhibition | - | 0.9148 | 91.48% |
| CYP1A2 inhibition | - | 0.9375 | 93.75% |
| CYP2C8 inhibition | + | 0.5697 | 56.97% |
| CYP inhibitory promiscuity | - | 0.9508 | 95.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6298 | 62.98% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9281 | 92.81% |
| Skin irritation | - | 0.7709 | 77.09% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.6312 | 63.12% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7214 | 72.14% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6241 | 62.41% |
| skin sensitisation | - | 0.8640 | 86.40% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7834 | 78.34% |
| Acute Oral Toxicity (c) | III | 0.4607 | 46.07% |
| Estrogen receptor binding | + | 0.7367 | 73.67% |
| Androgen receptor binding | + | 0.7349 | 73.49% |
| Thyroid receptor binding | + | 0.6981 | 69.81% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6609 | 66.09% |
| PPAR gamma | + | 0.6513 | 65.13% |
| Honey bee toxicity | - | 0.7464 | 74.64% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8686 | 86.86% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.67% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.98% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.00% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.16% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.37% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.05% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.33% | 96.43% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 89.05% | 95.52% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.67% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.07% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.02% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.43% | 95.36% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.17% | 97.79% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.01% | 91.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.75% | 100.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 84.71% | 92.38% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.74% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.67% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.14% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.04% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.18% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.05% | 95.83% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.56% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.45% | 97.50% |
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 | 74346919 |
| LOTUS | LTS0099058 |
| wikiData | Q104399207 |