(2S,3R,4S,5S,6R)-2-[[(1R,15R,18S,19S,20R)-19-ethenyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | c44cb325-c13d-4fe5-a445-c6e93578b4dc |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(1R,15R,18S,19S,20R)-19-ethenyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C=CC1C2CC3C4=C(CCN3CC2COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4 |
| SMILES (Isomeric) | C=C[C@H]1[C@@H]2C[C@@H]3C4=C(CCN3C[C@@H]2CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4 |
| InChI | InChI=1S/C26H34N2O7/c1-2-14-17-9-19-21-16(15-5-3-4-6-18(15)27-21)7-8-28(19)10-13(17)12-33-25(14)35-26-24(32)23(31)22(30)20(11-29)34-26/h2-6,13-14,17,19-20,22-27,29-32H,1,7-12H2/t13-,14+,17-,19-,20-,22-,23+,24-,25+,26+/m1/s1 |
| InChI Key | QCKMDDMGYDQOLN-AFVLSKEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34N2O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.23660143 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[[(1R,15R,18S,19S,20R)-19-ethenyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2153f960-858f-11ee-b82b-8785fead04f0.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[[(1R,15R,18S,19S,20R)-19-ethenyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 99.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.07% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.57% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.05% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.30% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.30% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.62% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.34% | 88.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.78% | 95.83% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.42% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 83.32% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.81% | 100.00% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.31% | 85.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.63% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 80.57% | 92.98% |
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.
| Strychnos decussata |
| PubChem | 163195365 |
| LOTUS | LTS0219600 |
| wikiData | Q105218269 |