Cardiopetaline
| Internal ID | 44ba64e8-4968-4e65-a71e-90e54cc1dc97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | (2R,3R,8S,10S,13R,17R)-11-ethyl-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2CC(C31)C5(CCC6CC4C5C6O)O)O)C |
| SMILES (Isomeric) | CCN1C[C@@]2(CCC(C34[C@@H]2CC([C@@H]31)[C@]5(CCC6C[C@@H]4[C@@H]5C6O)O)O)C |
| InChI | InChI=1S/C21H33NO3/c1-3-22-10-19(2)6-5-15(23)21-12-8-11-4-7-20(25,16(12)17(11)24)13(18(21)22)9-14(19)21/h11-18,23-25H,3-10H2,1-2H3/t11?,12-,13?,14-,15?,16-,17?,18+,19+,20+,21?/m1/s1 |
| InChI Key | RQWUCKAGEHUROY-XKPOVMHPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H33NO3 |
| Molecular Weight | 347.50 g/mol |
| Exact Mass | 347.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 1.50 |
| NSC656730 |
| 75375-43-8 |
| DTXSID60420068 |
| NSC-656730 |
| NCI60_019647 |
| (13xi,17S)-20-Ethyl-4-methylaconitane-1,8,14-triol |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.76% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 98.71% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.93% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.06% | 97.09% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 93.53% | 87.16% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.17% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.48% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.18% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.14% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.95% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.42% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.90% | 96.61% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.12% | 97.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.97% | 91.03% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 84.77% | 88.81% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.65% | 95.51% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.27% | 98.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.92% | 82.69% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 82.77% | 95.42% |
| CHEMBL2835 | P23458 | Tyrosine-protein kinase JAK1 | 82.11% | 98.79% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.83% | 90.24% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 81.24% | 97.15% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 80.20% | 96.06% |
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.
| Delphinium cossonianum |
| PubChem | 5459237 |
| LOTUS | LTS0237733 |
| wikiData | Q82231329 |