methyl (1S,15S,16S,17S,21S)-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate
| Internal ID | f5f9e3fb-758e-4c4d-a5d4-49b775bee5a6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | methyl (1S,15S,16S,17S,21S)-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1CC34C5=C(CCN3CC2O4)C6=CC=CC=C6N5)OC7C(C(C(C(O7)CO)O)O)O |
| SMILES (Isomeric) | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@]34C5=C(CCN3C[C@H]2O4)C6=CC=CC=C6N5)OC7C(C(C(C(O7)CO)O)O)O |
| InChI | InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17-,18?,19+,20?,21?,22?,25+,26?,27+/m1/s1 |
| InChI Key | OVRROYYXOBYCSR-OTZSZKQMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32N2O10 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.20569522 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -0.20 |
| CHEBI:141872 |
![2D Structure of methyl (1S,15S,16S,17S,21S)-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/89087520-8553-11ee-80e7-a1e7bb77eea8.jpg "2D Structure of methyl (1S,15S,16S,17S,21S)-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-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 | 99.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.58% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.77% | 85.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.46% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.31% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.18% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.95% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.33% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.36% | 95.83% |
| CHEMBL5028 | O14672 | ADAM10 | 86.26% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.90% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.65% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.27% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.16% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.27% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.14% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.66% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.31% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.01% | 86.33% |
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 | 134716644 |
| LOTUS | LTS0260179 |
| wikiData | Q104248916 |