methyl (1R,15S,16S,17S,21S)-15-hydroxy-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate
| Internal ID | 9e398486-ed2f-4c0e-9ed3-318dcceb9fe9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl (1R,15S,16S,17S,21S)-15-hydroxy-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1CC3C4=C(CCN3CC2O)C5=CC=CC=C5N4)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]3C4=C(CCN3C[C@H]2O)C5=CC=CC=C5N4)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O |
| InChI | InChI=1S/C27H34N2O10/c1-36-25(35)15-11-37-26(39-27-24(34)23(33)22(32)19(10-30)38-27)20-14(15)8-17-21-13(6-7-29(17)9-18(20)31)12-4-2-3-5-16(12)28-21/h2-5,11,14,17-20,22-24,26-28,30-34H,6-10H2,1H3/t14-,17-,18-,19+,20+,22+,23-,24+,26+,27-/m1/s1 |
| InChI Key | HNZGKRAKJFZQAY-HBRFXUCJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34N2O10 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.22134529 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | -0.40 |
| There are no found synonyms. |
![2D Structure of methyl (1R,15S,16S,17S,21S)-15-hydroxy-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e5d95870-8532-11ee-9072-af946d629e10.jpg "2D Structure of methyl (1R,15S,16S,17S,21S)-15-hydroxy-17-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-oxa-3,13-diazapentacyclo[11.9.0.02,10.04,9.016,21]docosa-2(10),4,6,8,19-pentaene-20-carboxylate")
| 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 | 99.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.94% | 85.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 92.59% | 95.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.29% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.94% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.28% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 88.82% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.39% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.73% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.99% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.85% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.53% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.60% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.31% | 98.75% |
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.
| Neolamarckia cadamba |
| PubChem | 163185281 |
| LOTUS | LTS0107176 |
| wikiData | Q105031132 |