N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide
| Internal ID | 2a717ab2-88d8-4496-8af9-ba7cf7e379a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52N2O2/c1-22(35(6)7)24-16-17-32(5)27-15-14-26-30(2,3)28(36(8)29(38)23-12-10-9-11-13-23)25(37)20-34(26)21-33(27,34)19-18-31(24,32)4/h9-13,22,24-28,37H,14-21H2,1-8H3/t22-,24+,25+,26-,27-,28-,31+,32-,33-,34+/m0/s1 |
| InChI Key | ZPTPAHYXDZSFJO-YYOBNSGMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H52N2O2 |
| Molecular Weight | 520.80 g/mol |
| Exact Mass | 520.40287891 g/mol |
| Topological Polar Surface Area (TPSA) | 43.80 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide](https://plantaedb.com/storage/docs/compounds/2023/11/bc6ed2e0-871e-11ee-b6ec-3bace4762560.jpg "2D Structure of N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-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 | 96.82% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.56% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.45% | 94.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.89% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.32% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.64% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.86% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.17% | 98.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.74% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.48% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.92% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.04% | 94.23% |
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 | 163083054 |
| LOTUS | LTS0092577 |
| wikiData | Q105381187 |