(1S,3R,6S,8R,11R,12R,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
| Internal ID | f54137e6-c0f6-4388-b320-62664d4919e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,3R,6S,8R,11R,12R,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20+,21-,22+,23+,24+,25-/m0/s1 |
| InChI Key | BSNZFQANPMIOIU-CDDBXODPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H42N2O |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.329713967 g/mol |
| Topological Polar Surface Area (TPSA) | 44.30 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,8R,11R,12R,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol](https://plantaedb.com/storage/docs/compounds/2023/11/50411dd0-8637-11ee-87dd-2f44d91f34fa.jpg "2D Structure of (1S,3R,6S,8R,11R,12R,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol")
| 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+] | 99.27% | 83.57% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.03% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 93.46% | 99.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.44% | 96.38% |
| CHEMBL268 | P43235 | Cathepsin K | 90.05% | 96.85% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.03% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 89.95% | 95.42% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.85% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.60% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.20% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.74% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.55% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.48% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.59% | 82.69% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.49% | 92.86% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.24% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.58% | 100.00% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 83.95% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.09% | 93.03% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.58% | 99.18% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 80.88% | 95.39% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.83% | 93.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.75% | 95.83% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.37% | 95.71% |
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 | 163061199 |
| LOTUS | LTS0078262 |
| wikiData | Q104945326 |