methyl 4-[(3S)-3-methoxy-3,7-dimethyl-4,11-dioxo-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),7,9-tetraen-6-yl]butanoate
Internal ID | d612058b-f082-41e7-9a21-6a3cde19d0e9 |
Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives |
IUPAC Name | methyl 4-[(3S)-3-methoxy-3,7-dimethyl-4,11-dioxo-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),7,9-tetraen-6-yl]butanoate |
SMILES (Canonical) | CC1=CC2=CC(=O)C=C3C2=C(N1CCCC(=O)OC)C(=O)C(O3)(C)OC |
SMILES (Isomeric) | CC1=CC2=CC(=O)C=C3C2=C(N1CCCC(=O)OC)C(=O)[C@@](O3)(C)OC |
InChI | InChI=1S/C19H21NO6/c1-11-8-12-9-13(21)10-14-16(12)17(18(23)19(2,25-4)26-14)20(11)7-5-6-15(22)24-3/h8-10H,5-7H2,1-4H3/t19-/m0/s1 |
InChI Key | YIALVALATUBJIU-IBGZPJMESA-N |
Popularity | 0 references in papers |
Molecular Formula | C19H21NO6 |
Molecular Weight | 359.40 g/mol |
Exact Mass | 359.13688739 g/mol |
Topological Polar Surface Area (TPSA) | 82.10 Ų |
XlogP | 0.90 |
There are no found synonyms. |
![2D Structure of methyl 4-[(3S)-3-methoxy-3,7-dimethyl-4,11-dioxo-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),7,9-tetraen-6-yl]butanoate 2D Structure of methyl 4-[(3S)-3-methoxy-3,7-dimethyl-4,11-dioxo-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),7,9-tetraen-6-yl]butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/26aac530-8405-11ee-b6ba-3b114edc54d2.jpg)
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.17% | 83.82% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.34% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 96.55% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.36% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.46% | 99.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.39% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.84% | 94.73% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.13% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.28% | 89.00% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.63% | 94.42% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.57% | 91.07% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.33% | 95.17% |
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.
Senna siamea |
PubChem | 162867623 |
LOTUS | LTS0189572 |
wikiData | Q105348707 |