(1S,3R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
| Internal ID | e1c4e295-fc1e-4e6b-a30c-de45d59727ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,3R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H43NO2/c1-16(27(6)7)21-17(28)14-24(5)19-9-8-18-22(2,3)20(29)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-19,21,28H,8-15H2,1-7H3/t16-,17+,18-,19-,21-,23+,24-,25+,26-/m0/s1 |
| InChI Key | KEQHTOUDMQKLFW-QPJKTJHZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H43NO2 |
| Molecular Weight | 401.60 g/mol |
| Exact Mass | 401.329379614 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/31b753b0-8669-11ee-9248-2f2f69bcd005.jpg "2D Structure of (1S,3R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one")
| 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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.92% | 83.57% |
| CHEMBL204 | P00734 | Thrombin | 94.55% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.77% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.93% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.54% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.36% | 95.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.90% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.71% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.47% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.71% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.54% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.60% | 82.69% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.21% | 85.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.34% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.33% | 95.89% |
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 | 101280219 |
| LOTUS | LTS0083453 |
| wikiData | Q105140139 |