methyl (1R,3'R,11R,12R,17S)-6-methoxy-3'-methylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-12,2'-oxirane]-10-carboxylate
| Internal ID | 1436ea75-136d-4d3d-958b-ba7d854c9dfa |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | methyl (1R,3'R,11R,12R,17S)-6-methoxy-3'-methylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-12,2'-oxirane]-10-carboxylate |
| SMILES (Canonical) | CC1C2(O1)CN3CCC45C3CC2C(=C4NC6=C5C=CC=C6OC)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1[C@]2(O1)CN3CC[C@@]45[C@@H]3C[C@@H]2C(=C4NC6=C5C=CC=C6OC)C(=O)OC |
| InChI | InChI=1S/C21H24N2O4/c1-11-21(27-11)10-23-8-7-20-12-5-4-6-14(25-2)17(12)22-18(20)16(19(24)26-3)13(21)9-15(20)23/h4-6,11,13,15,22H,7-10H2,1-3H3/t11-,13-,15+,20-,21-/m1/s1 |
| InChI Key | OMNODBHMNRZDEA-DGQIJVDISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O4 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.17360725 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of methyl (1R,3'R,11R,12R,17S)-6-methoxy-3'-methylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-12,2'-oxirane]-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/50ae6d50-853a-11ee-92b8-73eb516b1b90.jpg "2D Structure of methyl (1R,3'R,11R,12R,17S)-6-methoxy-3'-methylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-12,2'-oxirane]-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 | 98.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.25% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.67% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.25% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.22% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 88.96% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.51% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.91% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.61% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.58% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.17% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.39% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.02% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.92% | 93.56% |
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 lenormandii |
| PubChem | 162874321 |
| LOTUS | LTS0068264 |
| wikiData | Q105194420 |