11-Ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol
| Internal ID | 4584bcfa-555d-4378-bb46-9e09a3711d8f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | 11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)O)O)CO |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)OC)O)O)O)CO |
| InChI | InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-14(26)22-12-7-11-13(30-2)8-21(31-3,15(12)16(11)27)23(29,19(22)24)18(28)17(20)22/h11-19,25-29H,4-10H2,1-3H3 |
| InChI Key | DJPVCLSVSGRWRS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H37NO7 |
| Molecular Weight | 439.50 g/mol |
| Exact Mass | 439.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 11-Ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/8c71cd00-8772-11ee-b878-fbf552861a4b.jpg "2D Structure of 11-Ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16,18-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6595 | 65.95% |
| Caco-2 | - | 0.7238 | 72.38% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6712 | 67.12% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9197 | 91.97% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7153 | 71.53% |
| P-glycoprotein inhibitior | - | 0.8913 | 89.13% |
| P-glycoprotein substrate | + | 0.6470 | 64.70% |
| CYP3A4 substrate | + | 0.6931 | 69.31% |
| CYP2C9 substrate | - | 0.8182 | 81.82% |
| CYP2D6 substrate | + | 0.3551 | 35.51% |
| CYP3A4 inhibition | - | 0.8647 | 86.47% |
| CYP2C9 inhibition | - | 0.8943 | 89.43% |
| CYP2C19 inhibition | - | 0.9088 | 90.88% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.9285 | 92.85% |
| CYP2C8 inhibition | + | 0.5412 | 54.12% |
| CYP inhibitory promiscuity | - | 0.9741 | 97.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6286 | 62.86% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9180 | 91.80% |
| Skin irritation | - | 0.7688 | 76.88% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.6312 | 63.12% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7438 | 74.38% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6291 | 62.91% |
| skin sensitisation | - | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7786 | 77.86% |
| Acute Oral Toxicity (c) | III | 0.4928 | 49.28% |
| Estrogen receptor binding | + | 0.7224 | 72.24% |
| Androgen receptor binding | + | 0.7357 | 73.57% |
| Thyroid receptor binding | + | 0.6856 | 68.56% |
| Glucocorticoid receptor binding | - | 0.4890 | 48.90% |
| Aromatase binding | + | 0.6841 | 68.41% |
| PPAR gamma | + | 0.6094 | 60.94% |
| Honey bee toxicity | - | 0.7950 | 79.50% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8508 | 85.08% |
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 | 98.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.88% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.97% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.69% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.01% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.25% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.33% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.42% | 95.58% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.17% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.79% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.76% | 91.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.31% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162921473 |
| LOTUS | LTS0250242 |
| wikiData | Q104982633 |