8-Deacetyl yunaconitine
| Internal ID | 65db70a1-48ed-4530-8d62-2c7ca89e0060 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,2R,3R,4R,5S,6S,8R,10R,13R,14R,16S,17S)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| SMILES (Canonical) | CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC)OC)O)COC |
| SMILES (Isomeric) | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2C(C([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)O)OC)OC)O)COC |
| InChI | InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3/t19-,20-,21+,22+,23-,24?,25?,26-,27-,28-,30+,31+,32-,33+/m1/s1 |
| InChI Key | DHVYLCVNTWPXSI-HIUSHPNESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H47NO10 |
| Molecular Weight | 617.70 g/mol |
| Exact Mass | 617.31999670 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.60 |
| 8-Deacetyl yunaconitine |
| D84921 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.51% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.54% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.64% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.85% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.55% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.63% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.44% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.86% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.58% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.58% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.27% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.80% | 92.62% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.07% | 87.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.67% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.47% | 96.00% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 83.04% | 91.96% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.75% | 87.16% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.30% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.66% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.49% | 90.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.18% | 92.94% |
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.
To see more specific details click the taxa you are interested in.
| Aconitum dolichorhynchum |
| PubChem | 137706281 |
| LOTUS | LTS0182985 |
| wikiData | Q104396331 |