methyl (1R,12S,19R)-12-[(1S)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
| Internal ID | 3e4f4ed2-7b8a-49dc-91bc-65a1bc417250 |
| Taxonomy | Alkaloids and derivatives > Plumeran-type alkaloids |
| IUPAC Name | methyl (1R,12S,19R)-12-[(1S)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate |
| SMILES (Canonical) | CC(C12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC)O |
| SMILES (Isomeric) | C[C@@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC)O |
| InChI | InChI=1S/C22H26N2O4/c1-13(25)21-7-4-9-24-10-8-22(20(21)24)16-6-5-14(27-2)11-17(16)23-18(22)15(12-21)19(26)28-3/h4-7,11,13,20,23,25H,8-10,12H2,1-3H3/t13-,20-,21-,22-/m0/s1 |
| InChI Key | ASAFZNAXYPDIJR-PXAUIPFGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O4 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 71.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of methyl (1R,12S,19R)-12-[(1S)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/79b3cf00-8584-11ee-ab30-1b4479d72557.jpg "2D Structure of methyl (1R,12S,19R)-12-[(1S)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.56% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.49% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 97.68% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.73% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 96.28% | 89.76% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.37% | 91.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.57% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.21% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.70% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.64% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.26% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.23% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.67% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.40% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.18% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.06% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.21% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.66% | 99.15% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.54% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.69% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.27% | 94.00% |
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.
| Catharanthus roseus |
| PubChem | 162907428 |
| LOTUS | LTS0275464 |
| wikiData | Q104917702 |