(18R,19S,20S)-19-ethenyl-16-hydroxy-18-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15-hexaen-14-one
| Internal ID | abd6ad21-6c9d-40bd-81cd-3999d3047312 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (18R,19S,20S)-19-ethenyl-16-hydroxy-18-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15-hexaen-14-one |
| SMILES (Canonical) | C=CC1C2C=C3C4=C(CCN3C(=O)C2=C(OC1OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=CC=C6N4 |
| SMILES (Isomeric) | C=C[C@H]1[C@@H]2C=C3C4=C(CCN3C(=O)C2=C(O[C@H]1O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)C6=CC=CC=C6N4 |
| InChI | InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(33)18(14)24(34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-6,9,11,14,17,20-22,25-27,29-32,34H,1,7-8,10H2/t11-,14-,17+,20-,21-,22+,25-,26-/m0/s1 |
| InChI Key | QJMQBJILYFAVTF-LAQQPVFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28N2O9 |
| Molecular Weight | 512.50 g/mol |
| Exact Mass | 512.17948047 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (18R,19S,20S)-19-ethenyl-16-hydroxy-18-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15-hexaen-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/88a94360-8298-11ee-bf90-459fe986f50e.jpg "2D Structure of (18R,19S,20S)-19-ethenyl-16-hydroxy-18-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15-hexaen-14-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.80% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.73% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.94% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.71% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.02% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.02% | 93.40% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.79% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.17% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.50% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.32% | 90.08% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.82% | 95.83% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.25% | 98.46% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.19% | 90.17% |
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.
| Nauclea orientalis |
| PubChem | 162949796 |
| LOTUS | LTS0195812 |
| wikiData | Q105222761 |