(11-Ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate
| Internal ID | 476e9140-1ec8-46c2-afd9-be5d06c5332d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (11-ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H39NO7/c1-6-26-11-22(3)8-7-16(28)24-14-9-13-15(31-4)10-23(32-5,17(14)18(13)33-12(2)27)25(30,21(24)26)20(29)19(22)24/h13-21,28-30H,6-11H2,1-5H3 |
| InChI Key | KXSCHOKUZKMFLX-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) | 109.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.56 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (11-Ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/13d3e4c0-81c0-11ee-ac76-636ef4c80f82.jpg "2D Structure of (11-Ethyl-9,16,18-trihydroxy-6,8-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5451 | 54.51% |
| Caco-2 | - | 0.6712 | 67.12% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5108 | 51.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6196 | 61.96% |
| P-glycoprotein inhibitior | - | 0.7130 | 71.30% |
| P-glycoprotein substrate | + | 0.5771 | 57.71% |
| CYP3A4 substrate | + | 0.7219 | 72.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7620 | 76.20% |
| CYP3A4 inhibition | - | 0.8537 | 85.37% |
| CYP2C9 inhibition | - | 0.9128 | 91.28% |
| CYP2C19 inhibition | - | 0.9248 | 92.48% |
| CYP2D6 inhibition | - | 0.9423 | 94.23% |
| CYP1A2 inhibition | - | 0.9263 | 92.63% |
| CYP2C8 inhibition | + | 0.5395 | 53.95% |
| CYP inhibitory promiscuity | - | 0.9798 | 97.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5801 | 58.01% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | - | 0.7542 | 75.42% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3680 | 36.80% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5546 | 55.46% |
| skin sensitisation | - | 0.8764 | 87.64% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8021 | 80.21% |
| Acute Oral Toxicity (c) | III | 0.3709 | 37.09% |
| Estrogen receptor binding | + | 0.7959 | 79.59% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | + | 0.6225 | 62.25% |
| Glucocorticoid receptor binding | - | 0.5964 | 59.64% |
| Aromatase binding | + | 0.6646 | 66.46% |
| PPAR gamma | + | 0.6720 | 67.20% |
| Honey bee toxicity | - | 0.6990 | 69.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| Fish aquatic toxicity | - | 0.3681 | 36.81% |
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 | 99.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.42% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.03% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.11% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.05% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.40% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.10% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.16% | 93.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.82% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.24% | 96.77% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.74% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.77% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.33% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.10% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.01% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.01% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.17% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.54% | 96.43% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.55% | 97.28% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.24% | 93.03% |
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 | 73802878 |
| LOTUS | LTS0045592 |
| wikiData | Q105147486 |