trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-[(E)-3-oxoprop-1-enyl]-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate
| Internal ID | 2e7b8dbd-d097-4487-96bd-be6a601466b0 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-[(E)-3-oxoprop-1-enyl]-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate |
| SMILES (Canonical) | COC1=CC=CC2=C1N(C(C3C24CCN(C4=C(CC3)C(=O)OC)C=CC=O)(C(=O)OC)O)C(=O)OC |
| SMILES (Isomeric) | COC1=CC=CC2=C1N([C@@]([C@H]3[C@]24CCN(C4=C(CC3)C(=O)OC)/C=C/C=O)(C(=O)OC)O)C(=O)OC |
| InChI | InChI=1S/C25H28N2O9/c1-33-17-8-5-7-16-19(17)27(23(31)36-4)25(32,22(30)35-3)18-10-9-15(21(29)34-2)20-24(16,18)11-13-26(20)12-6-14-28/h5-8,12,14,18,32H,9-11,13H2,1-4H3/b12-6+/t18-,24+,25-/m1/s1 |
| InChI Key | HBGXWHCXKYSLJC-FXEFJOERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28N2O9 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.17948047 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-[(E)-3-oxoprop-1-enyl]-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bccb3040-82f4-11ee-a363-31be84f225b2.jpg "2D Structure of trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-[(E)-3-oxoprop-1-enyl]-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate")
| 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 | 98.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.50% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.82% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.30% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.86% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 91.61% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.62% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.53% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.17% | 92.62% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.89% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.80% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.71% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.47% | 99.18% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.74% | 92.98% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.67% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.51% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.50% | 99.23% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 84.36% | 94.67% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.84% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.93% | 97.14% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.32% | 96.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.21% | 100.00% |
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.
| Kopsia singapurensis |
| PubChem | 102472389 |
| LOTUS | LTS0257233 |
| wikiData | Q104401255 |