methyl (1S,12S,14S,15Z,18S)-12-[3-(2-aminoethyl)-1H-indol-6-yl]-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
| Internal ID | 36ca7360-75b2-4f74-96a5-34986b63ff7c |
| Taxonomy | Alkaloids and derivatives > Vobasan alkaloids |
| IUPAC Name | methyl (1S,12S,14S,15Z,18S)-12-[3-(2-aminoethyl)-1H-indol-6-yl]-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H38N4O3/c1-4-19-17-36(2)29-15-25-23-7-5-6-8-27(23)35-30(25)24(14-26(19)32(29,18-37)31(38)39-3)20-9-10-22-21(11-12-33)16-34-28(22)13-20/h4-10,13,16,24,26,29,34-35,37H,11-12,14-15,17-18,33H2,1-3H3/b19-4+/t24-,26-,29-,32-/m0/s1 |
| InChI Key | QKLBOXIFIITUPD-MPELIQCFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H38N4O3 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.29439109 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of methyl (1S,12S,14S,15Z,18S)-12-[3-(2-aminoethyl)-1H-indol-6-yl]-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f9b67110-8531-11ee-be56-bf88dc36e390.jpg "2D Structure of methyl (1S,12S,14S,15Z,18S)-12-[3-(2-aminoethyl)-1H-indol-6-yl]-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-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 | 99.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.74% | 96.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.13% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.71% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.00% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.70% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.67% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.50% | 89.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.43% | 97.93% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 89.16% | 94.01% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.76% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.41% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.37% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.28% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.07% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.71% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.71% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.64% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.44% | 88.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.19% | 97.21% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.48% | 98.59% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.42% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.06% | 96.39% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.63% | 95.83% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.10% | 97.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.44% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.12% | 96.00% |
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.
| Hunteria zeylanica |
| PubChem | 101928454 |
| LOTUS | LTS0082600 |
| wikiData | Q105223180 |