[11-Ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
| Internal ID | c289998c-8590-46b4-a2d6-d1bd64fdc07b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)OC)O)O)O)CO |
| SMILES (Isomeric) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)OC)O)O)O)CO |
| InChI | InChI=1S/C25H39NO8/c1-5-26-10-22(11-27)7-6-16(29)24-14-8-13-15(32-3)9-23(33-4,17(14)18(13)34-12(2)28)25(31,21(24)26)20(30)19(22)24/h13-21,27,29-31H,5-11H2,1-4H3 |
| InChI Key | OSSCNSALANKATQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H39NO8 |
| Molecular Weight | 481.60 g/mol |
| Exact Mass | 481.26756720 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.47 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [11-Ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/49cf39c0-8581-11ee-a3d8-7951d99d5eae.jpg "2D Structure of [11-Ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-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 | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.7556 | 75.56% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5663 | 56.63% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9048 | 90.48% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4569 | 45.69% |
| P-glycoprotein inhibitior | - | 0.7333 | 73.33% |
| P-glycoprotein substrate | + | 0.6291 | 62.91% |
| CYP3A4 substrate | + | 0.7189 | 71.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7768 | 77.68% |
| CYP3A4 inhibition | - | 0.8198 | 81.98% |
| CYP2C9 inhibition | - | 0.8982 | 89.82% |
| CYP2C19 inhibition | - | 0.9183 | 91.83% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.9174 | 91.74% |
| CYP2C8 inhibition | + | 0.5152 | 51.52% |
| CYP inhibitory promiscuity | - | 0.9669 | 96.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6071 | 60.71% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9264 | 92.64% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.6612 | 66.12% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6999 | 69.99% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5313 | 53.13% |
| skin sensitisation | - | 0.8703 | 87.03% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6986 | 69.86% |
| Acute Oral Toxicity (c) | III | 0.4246 | 42.46% |
| Estrogen receptor binding | + | 0.7950 | 79.50% |
| Androgen receptor binding | + | 0.7362 | 73.62% |
| Thyroid receptor binding | + | 0.5896 | 58.96% |
| Glucocorticoid receptor binding | - | 0.5701 | 57.01% |
| Aromatase binding | + | 0.6586 | 65.86% |
| PPAR gamma | + | 0.6666 | 66.66% |
| Honey bee toxicity | - | 0.7539 | 75.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6855 | 68.55% |
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 | 99.24% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.05% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.33% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.42% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.83% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.37% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.78% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.21% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.04% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.98% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.62% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.24% | 96.77% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.09% | 94.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.85% | 96.43% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.31% | 97.29% |
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 | 636662 |
| LOTUS | LTS0003309 |
| wikiData | Q105199258 |