1H,9H-1,4-Ethano-9a,4a-(iminoethano)pyrano[3,4-b]indole-13-acetic acid, alpha-ethylidene-3,4-dihydro-4-(hydroxymethyl)-9,10-dimethyl-3-oxo-, methyl ester, (alphaE,1R,4R,4aR,9aR)-
| Internal ID | 02e6b808-50b4-4507-9168-15c0d39fe562 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | methyl 2-[13-(hydroxymethyl)-8,16-dimethyl-12-oxo-11-oxa-8,16-diazapentacyclo[7.4.3.210,13.01,9.02,7]octadeca-2,4,6-trien-17-yl]but-2-enoate |
| SMILES (Canonical) | CC=C(C1CC2C34C(C1(C(=O)O2)CO)(CCN3C)C5=CC=CC=C5N4C)C(=O)OC |
| SMILES (Isomeric) | CC=C(C1CC2C34C(C1(C(=O)O2)CO)(CCN3C)C5=CC=CC=C5N4C)C(=O)OC |
| InChI | InChI=1S/C23H28N2O5/c1-5-14(19(27)29-4)16-12-18-23-22(10-11-24(23)2,21(16,13-26)20(28)30-18)15-8-6-7-9-17(15)25(23)3/h5-9,16,18,26H,10-13H2,1-4H3 |
| InChI Key | RTZJWDMYRLLWLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28N2O5 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 2.30 |
| 1H,9H-1,4-Ethano-9a,4a-(iminoethano)pyrano[3,4-b]indole-13-acetic acid, alpha-ethylidene-3,4-dihydro-4-(hydroxymethyl)-9,10-dimethyl-3-oxo-, methyl ester, (alphaE,1R,4R,4aR,9aR)- |
| 20594-89-2 |
![2D Structure of 1H,9H-1,4-Ethano-9a,4a-(iminoethano)pyrano[3,4-b]indole-13-acetic acid, alpha-ethylidene-3,4-dihydro-4-(hydroxymethyl)-9,10-dimethyl-3-oxo-, methyl ester, (alphaE,1R,4R,4aR,9aR)-](https://plantaedb.com/storage/docs/compounds/2023/11/08e6b9c0-8707-11ee-9337-fd15bc09f84a.jpg "2D Structure of 1H,9H-1,4-Ethano-9a,4a-(iminoethano)pyrano[3,4-b]indole-13-acetic acid, alpha-ethylidene-3,4-dihydro-4-(hydroxymethyl)-9,10-dimethyl-3-oxo-, methyl ester, (alphaE,1R,4R,4aR,9aR)-")
| 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 | 98.21% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.68% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.20% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.48% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.24% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.77% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.23% | 90.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.89% | 95.83% |
| CHEMBL5028 | O14672 | ADAM10 | 85.51% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.87% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.52% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.50% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
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.
| Hunteria umbellata |
| PubChem | 162944240 |
| LOTUS | LTS0082220 |
| wikiData | Q105245505 |