methyl (10R,12S,13S,14S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate
| Internal ID | 12eb0e30-c782-4fee-b6b3-ad98adeaa50e |
| Taxonomy | Organoheterocyclic compounds > Pyrroloazepines |
| IUPAC Name | methyl (10R,12S,13S,14S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate |
| SMILES (Canonical) | CC1C2CC3CC4(C2N(CCC5=C4N(C3=O)C6=C5C=CC(=C6)OC)CO1)C(=O)OC |
| SMILES (Isomeric) | C[C@H]1[C@H]2C[C@@H]3C[C@@]4([C@H]2N(CCC5=C4N(C3=O)C6=C5C=CC(=C6)OC)CO1)C(=O)OC |
| InChI | InChI=1S/C23H26N2O5/c1-12-17-8-13-10-23(22(27)29-3)19(17)24(11-30-12)7-6-16-15-5-4-14(28-2)9-18(15)25(20(16)23)21(13)26/h4-5,9,12-13,17,19H,6-8,10-11H2,1-3H3/t12-,13+,17+,19-,23-/m0/s1 |
| InChI Key | DNEVHIXJXTXNST-ZCXXRNCPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26N2O5 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of methyl (10R,12S,13S,14S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d2bee190-8549-11ee-b9c1-a1d0911d7ca7.jpg "2D Structure of methyl (10R,12S,13S,14S,15S)-5-methoxy-15-methyl-9-oxo-16-oxa-8,18-diazahexacyclo[10.8.1.110,14.02,7.08,21.013,18]docosa-1(21),2(7),3,5-tetraene-12-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.74% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.08% | 95.56% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 92.34% | 98.44% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.13% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.39% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.95% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.92% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.79% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.66% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.19% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.17% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.51% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.34% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.08% | 100.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 84.90% | 90.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.94% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.57% | 98.59% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.05% | 97.14% |
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 | 102021678 |
| LOTUS | LTS0044112 |
| wikiData | Q104985527 |