[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methylbutanoylamino)benzoate
| Internal ID | 64774081-0640-4d1b-80b7-21246179d88a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methylbutanoylamino)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H54N2O10/c1-8-20(3)32(42)39-25-13-11-10-12-22(25)33(43)49-19-35-15-14-27(47-6)37-24-16-23-26(46-5)17-36(44,28(24)29(23)50-21(4)41)38(45,31(48-7)30(35)37)34(37)40(9-2)18-35/h10-13,20,23-24,26-31,34,44-45H,8-9,14-19H2,1-7H3,(H,39,42)/t20?,23-,24-,26+,27+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1 |
| InChI Key | GKXTZNDKFRDAAR-DIEFKARKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H54N2O10 |
| Molecular Weight | 698.80 g/mol |
| Exact Mass | 698.37784592 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methylbutanoylamino)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c4e9e7a0-802d-11ee-a7fe-919784f45373.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2-methylbutanoylamino)benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5133 | 51.33% |
| Caco-2 | - | 0.8336 | 83.36% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5356 | 53.56% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.8046 | 80.46% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9636 | 96.36% |
| P-glycoprotein inhibitior | + | 0.7699 | 76.99% |
| P-glycoprotein substrate | + | 0.7912 | 79.12% |
| CYP3A4 substrate | + | 0.7383 | 73.83% |
| CYP2C9 substrate | - | 0.5968 | 59.68% |
| CYP2D6 substrate | - | 0.8080 | 80.80% |
| CYP3A4 inhibition | - | 0.7229 | 72.29% |
| CYP2C9 inhibition | - | 0.8411 | 84.11% |
| CYP2C19 inhibition | - | 0.8774 | 87.74% |
| CYP2D6 inhibition | - | 0.8714 | 87.14% |
| CYP1A2 inhibition | - | 0.8947 | 89.47% |
| CYP2C8 inhibition | + | 0.8197 | 81.97% |
| CYP inhibitory promiscuity | - | 0.9267 | 92.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6451 | 64.51% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9209 | 92.09% |
| Skin irritation | - | 0.7782 | 77.82% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6640 | 66.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7071 | 70.71% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6117 | 61.17% |
| skin sensitisation | - | 0.8820 | 88.20% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6341 | 63.41% |
| Acute Oral Toxicity (c) | III | 0.6005 | 60.05% |
| Estrogen receptor binding | + | 0.8278 | 82.78% |
| Androgen receptor binding | + | 0.7720 | 77.20% |
| Thyroid receptor binding | + | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | + | 0.7341 | 73.41% |
| Aromatase binding | + | 0.7046 | 70.46% |
| PPAR gamma | + | 0.7392 | 73.92% |
| Honey bee toxicity | - | 0.6942 | 69.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9299 | 92.99% |
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 | 99.67% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.50% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.65% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.18% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.16% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.04% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.59% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.27% | 95.93% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.09% | 92.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.46% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.93% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.54% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.16% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.66% | 97.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.65% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.60% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.57% | 97.79% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.48% | 96.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.42% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.85% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.83% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 84.87% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.76% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.35% | 94.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.39% | 94.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.17% | 91.07% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.01% | 95.58% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.98% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.86% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.64% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.61% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102077995 |
| LOTUS | LTS0047772 |
| wikiData | Q105010446 |