methyl (1R,14R,15S,16S,20S)-14-(hydroxymethyl)-16-[(2R,3S,4R,5R,6S)-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-2(10),4,6,8,18-pentaene-19-carboxylate
| Internal ID | 9f26bfce-acd5-4632-b2e5-5fc51690ee5d |
| Taxonomy | Alkaloids and derivatives > Yohimbine alkaloids |
| IUPAC Name | methyl (1R,14R,15S,16S,20S)-14-(hydroxymethyl)-16-[(2R,3S,4R,5R,6S)-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-2(10),4,6,8,18-pentaene-19-carboxylate |
| SMILES (Canonical) | COC(=O)C1=COC(C2C1CC3C4=C(CCN3C2CO)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(CCN3[C@H]2CO)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(10-31)38-27)20-14(15)8-17-21-13(6-7-29(17)18(20)9-30)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 | FCECVXQMCZMWDG-CCCHYXLNSA-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,14R,15S,16S,20S)-14-(hydroxymethyl)-16-[(2R,3S,4R,5R,6S)-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-2(10),4,6,8,18-pentaene-19-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/854edd40-8686-11ee-a011-87159c156149.jpg "2D Structure of methyl (1R,14R,15S,16S,20S)-14-(hydroxymethyl)-16-[(2R,3S,4R,5R,6S)-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-2(10),4,6,8,18-pentaene-19-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.25% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.46% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.28% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 92.46% | 95.83% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.80% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 89.64% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.00% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.03% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.64% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.60% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.42% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.89% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.59% | 91.49% |
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 | 163187709 |
| LOTUS | LTS0129731 |
| wikiData | Q104993092 |