methyl (1S,10R,15R,17S,18S)-10-hydroxy-17-[(1S)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate
| Internal ID | 1c04530e-e01e-4ca1-9a91-bcc3c2ff68d0 |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1S,10R,15R,17S,18S)-10-hydroxy-17-[(1S)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28N2O5/c1-12(25)15-8-13-10-21(20(26)29-3)18(15)24(11-13)7-6-22(27)16-9-14(28-2)4-5-17(16)23-19(21)22/h4-5,9,12-13,15,18,25,27H,6-8,10-11H2,1-3H3/t12-,13+,15+,18-,21-,22+/m0/s1 |
| InChI Key | MMANMJCGIGNJGH-PGVYKAGOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28N2O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 91.60 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of methyl (1S,10R,15R,17S,18S)-10-hydroxy-17-[(1S)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/83a063d0-86b7-11ee-8475-3ba2f35028f3.jpg "2D Structure of methyl (1S,10R,15R,17S,18S)-10-hydroxy-17-[(1S)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-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 | 99.49% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.16% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.89% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.64% | 85.14% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 95.33% | 98.44% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.41% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.85% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.35% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.29% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.90% | 96.77% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.01% | 94.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.83% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.76% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.13% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.68% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.13% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.58% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.09% | 96.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.88% | 98.33% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.20% | 97.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.97% | 97.50% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 80.73% | 97.50% |
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.
| Tabernaemontana divaricata |
| PubChem | 162989056 |
| LOTUS | LTS0064780 |
| wikiData | Q105167429 |