Jerantinine D
| Internal ID | 2abda1cf-4ca8-45fe-add6-5432e7f2413b |
| Taxonomy | Alkaloids and derivatives > Aspidospermatan-type alkaloids |
| IUPAC Name | methyl (1R,12S,13R,15R,20R)-12-ethyl-4-hydroxy-5-methoxy-16-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate |
| SMILES (Canonical) | CCC12CC(=C3C4(C1N(CC4)C(=O)C5C2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC |
| SMILES (Isomeric) | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C(=O)[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC |
| InChI | InChI=1S/C22H24N2O6/c1-4-21-9-10(19(27)29-3)16-22(11-7-13(25)14(28-2)8-12(11)23-16)5-6-24(20(21)22)18(26)15-17(21)30-15/h7-8,15,17,20,23,25H,4-6,9H2,1-3H3/t15-,17+,20+,21-,22+/m1/s1 |
| InChI Key | NCDJGOXCXAXUIG-PVUPTQESSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H24N2O6 |
| Molecular Weight | 412.40 g/mol |
| Exact Mass | 412.16343649 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.60 |
| CHEBI:66122 |
| methyl (5alpha,6alpha,7alpha,12beta,19alpha)-15-hydroxy-16-methoxy-8-oxo-2,3-didehydro-6,7-epoxyaspidospermidine-3-carboxylate |
| CHEMBL525919 |
| DTXSID301317617 |
| Q27134641 |
| 1067224-93-4 |
| methyl (1R,12S,13R,15R,20R)-12-ethyl-4-hydroxy-5-methoxy-16-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.01% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.98% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.38% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.52% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.24% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.77% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.81% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.37% | 89.63% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.04% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.29% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.63% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.69% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.60% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.79% | 82.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.44% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.40% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.71% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.43% | 97.09% |
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.
| Tabernaemontana corymbosa |
| PubChem | 25058085 |
| LOTUS | LTS0085747 |
| wikiData | Q27134641 |