Aconitane-7,8,14-triol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,6-beta,14-alpha,16-beta)-
| Internal ID | 68d45b41-afc8-4c44-b969-4daa0e6ea0e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)COC |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)COC |
| InChI | InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 |
| InChI Key | MODXUQZMEBLSJD-YAEAOFIFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H41NO7 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.28830265 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| Aconitane-7,8,14-triol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,6-beta,14-alpha,16-beta)- |
| 20-ethyl-1alpha,6beta,16beta-trimethoxy-4-(methoxymethyl)aconitane-7,8,14alpha-triol |
| CHEBI:3187 |
| C08665 |
| Q27105978 |
| (1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4787 | 47.87% |
| Caco-2 | - | 0.6551 | 65.51% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6563 | 65.63% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9124 | 91.24% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6183 | 61.83% |
| P-glycoprotein inhibitior | - | 0.8955 | 89.55% |
| P-glycoprotein substrate | + | 0.6343 | 63.43% |
| CYP3A4 substrate | + | 0.7075 | 70.75% |
| CYP2C9 substrate | - | 0.8202 | 82.02% |
| CYP2D6 substrate | + | 0.3924 | 39.24% |
| CYP3A4 inhibition | - | 0.9163 | 91.63% |
| CYP2C9 inhibition | - | 0.8960 | 89.60% |
| CYP2C19 inhibition | - | 0.8908 | 89.08% |
| CYP2D6 inhibition | - | 0.9296 | 92.96% |
| CYP1A2 inhibition | - | 0.9338 | 93.38% |
| CYP2C8 inhibition | + | 0.6115 | 61.15% |
| CYP inhibitory promiscuity | - | 0.9667 | 96.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6155 | 61.55% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9042 | 90.42% |
| Skin irritation | - | 0.7672 | 76.72% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.6034 | 60.34% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6793 | 67.93% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.7116 | 71.16% |
| skin sensitisation | - | 0.8593 | 85.93% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8020 | 80.20% |
| Acute Oral Toxicity (c) | III | 0.3894 | 38.94% |
| Estrogen receptor binding | + | 0.7217 | 72.17% |
| Androgen receptor binding | + | 0.7222 | 72.22% |
| Thyroid receptor binding | + | 0.6573 | 65.73% |
| Glucocorticoid receptor binding | - | 0.5253 | 52.53% |
| Aromatase binding | + | 0.6953 | 69.53% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.7172 | 71.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.6626 | 66.26% |
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 | 99.19% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.05% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.46% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.45% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.59% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.37% | 96.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.47% | 95.58% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.82% | 91.03% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.62% | 95.36% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 88.48% | 95.52% |
| CHEMBL204 | P00734 | Thrombin | 87.47% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.22% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.08% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.02% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.17% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.55% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.39% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.06% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.65% | 90.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.48% | 89.62% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 82.47% | 95.93% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.23% | 92.98% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.11% | 97.79% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.97% | 92.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.70% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.57% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.23% | 96.43% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.22% | 91.96% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.17% | 97.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.10% | 95.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.31% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 441714 |
| LOTUS | LTS0011389 |
| wikiData | Q27105978 |