N-[5-hydroxy-7,7,12,16-tetramethyl-15-[1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide
| Internal ID | 55c1a5c8-1819-4d7e-8c8a-74c5bbe2ecd6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | N-[5-hydroxy-7,7,12,16-tetramethyl-15-[1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CC(C(C5(C)C)N(C)C(=O)C6=CC=CC=C6)O)C)C)NC |
| SMILES (Isomeric) | CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CC(C(C5(C)C)N(C)C(=O)C6=CC=CC=C6)O)C)C)NC |
| InChI | InChI=1S/C33H50N2O2/c1-21(34-6)23-15-16-31(5)26-14-13-25-29(2,3)27(35(7)28(37)22-11-9-8-10-12-22)24(36)19-33(25)20-32(26,33)18-17-30(23,31)4/h8-12,21,23-27,34,36H,13-20H2,1-7H3 |
| InChI Key | DWELWHXSAQDFLO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50N2O2 |
| Molecular Weight | 506.80 g/mol |
| Exact Mass | 506.38722884 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 7.20 |
| There are no found synonyms. |
![2D Structure of N-[5-hydroxy-7,7,12,16-tetramethyl-15-[1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide](https://plantaedb.com/storage/docs/compounds/2023/11/aab04f00-85ab-11ee-b25b-d96f0bf48b4b.jpg "2D Structure of N-[5-hydroxy-7,7,12,16-tetramethyl-15-[1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.13% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 90.35% | 89.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.77% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.36% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.26% | 100.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.07% | 87.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.05% | 90.24% |
| CHEMBL5028 | O14672 | ADAM10 | 85.94% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.51% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.17% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.65% | 95.89% |
| CHEMBL2801 | Q13557 | CaM kinase II delta | 83.48% | 84.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.98% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.85% | 85.31% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.57% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.38% | 97.14% |
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.
| Buxus sempervirens |
| PubChem | 163068852 |
| LOTUS | LTS0062444 |
| wikiData | Q104990503 |