methyl (8R,13E,14S,16S,17R,18S)-13-ethylidene-8-hydroxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate
| Internal ID | 2e65bfde-1456-4042-93ec-628bb947b7db |
| Taxonomy | Alkaloids and derivatives > Pleiocarpaman alkaloids |
| IUPAC Name | methyl (8R,13E,14S,16S,17R,18S)-13-ethylidene-8-hydroxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate |
| SMILES (Canonical) | CC=C1CN2CCC3(C4C2CC1C(N4C5=CC=CC=C53)C(=O)OC)O |
| SMILES (Isomeric) | C/C=C\1/CN2CC[C@@]3([C@H]4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C53)C(=O)OC)O |
| InChI | InChI=1S/C20H24N2O3/c1-3-12-11-21-9-8-20(24)14-6-4-5-7-15(14)22-17(19(23)25-2)13(12)10-16(21)18(20)22/h3-7,13,16-18,24H,8-11H2,1-2H3/b12-3-/t13-,16-,17-,18+,20+/m0/s1 |
| InChI Key | IRQPOCSSDBXPGE-QHTFEPDDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24N2O3 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of methyl (8R,13E,14S,16S,17R,18S)-13-ethylidene-8-hydroxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/caf02970-845b-11ee-b09a-c70b4b3a87b4.jpg "2D Structure of methyl (8R,13E,14S,16S,17R,18S)-13-ethylidene-8-hydroxy-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-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 | 95.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.50% | 82.69% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.61% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.51% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.70% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.83% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.61% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.59% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.02% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.90% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.30% | 95.83% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.26% | 82.38% |
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.
| Alstonia angustifolia |
| PubChem | 118715160 |
| LOTUS | LTS0128519 |
| wikiData | Q105119033 |