11-[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
| Internal ID | 5528245d-b662-49e4-a999-7550f3f3086e |
| Taxonomy | Alkaloids and derivatives > Indolonaphthyridine alkaloids |
| IUPAC Name | 11-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one |
| SMILES (Canonical) | C1=CC2=C(C3=C4N2C(=O)C=CC4=NC=C3)C(=C1)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC2=C(C3=C4N2C(=O)C=CC4=NC=C3)C(=C1)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C26H28N2O12/c29-8-14-19(31)21(33)23(35)25(39-14)37-9-15-20(32)22(34)24(36)26(40-15)38-13-3-1-2-12-17(13)10-6-7-27-11-4-5-16(30)28(12)18(10)11/h1-7,14-15,19-26,29,31-36H,8-9H2 |
| InChI Key | VPNZWBQNGLKMGR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H28N2O12 |
| Molecular Weight | 560.50 g/mol |
| Exact Mass | 560.16422433 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of 11-[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7625d550-8576-11ee-9571-1764c551dca6.jpg "2D Structure of 11-[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.78% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.77% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.64% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.33% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 93.21% | 95.83% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.66% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.91% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.17% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.27% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.44% | 96.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 85.34% | 96.47% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.33% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.70% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.51% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.08% | 90.08% |
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.
| Brucea mollis |
| PubChem | 78173562 |
| LOTUS | LTS0193133 |
| wikiData | Q105290895 |