[(1S,4S,5R,6S,8R,9R,13S,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
| Internal ID | 374873d8-564a-41b4-9ce8-857df00f100d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1S,4S,5R,6S,8R,9R,13S,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate |
| SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N |
| SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34C2[C@@H]([C@](C31)([C@]5(C[C@@H]([C@H]6CC4C5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N |
| InChI | InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19?,21+,22+,23?,24+,25?,26+,28?,29+,30-,31+,32+/m1/s1 |
| InChI Key | NNDHDYDFEDRMGH-ZPGZUGTNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H46N2O8 |
| Molecular Weight | 586.70 g/mol |
| Exact Mass | 586.32541643 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 1.50 |
| CHEMBL359227 |
| BDBM50054814 |
![2D Structure of [(1S,4S,5R,6S,8R,9R,13S,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/dee6e920-86df-11ee-bcf6-eb100c06b35e.jpg "2D Structure of [(1S,4S,5R,6S,8R,9R,13S,16S,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
79.4 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.69% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.82% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.47% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.30% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.31% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.23% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.35% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.38% | 82.69% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.18% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.18% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.92% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.18% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 81.36% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.87% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.13% | 100.00% |
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.
| Allium sativum |
| Arctium lappa |
| Cynara cardunculus |
| Galinsoga parviflora |
| Platycodon grandiflorus |
| Sphenoclea zeylanica |
| Taraxacum officinale |
| PubChem | 44363234 |
| LOTUS | LTS0153720 |
| wikiData | Q104395236 |