(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
| Internal ID | cbdbbafb-18cd-4044-8867-03018403e071 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H50N2O2/c1-18(29(5)6)23-19(32)15-26(4)21-10-9-20-24(2,17-31)22(30(7)8)11-12-27(20)16-28(21,27)14-13-25(23,26)3/h18-23,31-32H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,23-,24+,25+,26-,27+,28-/m0/s1 |
| InChI Key | MQGVVZAELVVNOC-QXDCFKDYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H50N2O2 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.38722884 g/mol |
| Topological Polar Surface Area (TPSA) | 46.90 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e5aae4b0-8482-11ee-a8d6-67889be017b9.jpg "2D Structure of (1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.15% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 96.92% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.14% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.81% | 83.57% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.08% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.25% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.91% | 95.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.80% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.72% | 97.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.80% | 99.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.63% | 98.95% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.57% | 97.47% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.51% | 90.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.07% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.62% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.24% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.66% | 95.89% |
| CHEMBL268 | P43235 | Cathepsin K | 83.96% | 96.85% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.82% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.84% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.68% | 92.86% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.54% | 91.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.30% | 95.58% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.39% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.37% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.05% | 96.61% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.91% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.69% | 95.83% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.48% | 92.88% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.36% | 97.64% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.08% | 98.03% |
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 microphylla |
| PubChem | 162988113 |
| LOTUS | LTS0102920 |
| wikiData | Q105170006 |