(6S,8R,11R,12S,14R,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol
| Internal ID | 2f7e7f15-1f9f-4e37-ad09-72fb9d46ad09 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids |
| IUPAC Name | (6S,8R,11R,12S,14R,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol |
| SMILES (Canonical) | CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)O)NC |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)O)NC |
| InChI | InChI=1S/C27H46N2O/c1-17(28-6)24-22(30)16-27(5)21-11-10-20-18(15-19(21)13-14-26(24,27)4)9-12-23(29(7)8)25(20,2)3/h13,15,17,20-24,28,30H,9-12,14,16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/m0/s1 |
| InChI Key | GTXYASOPMHQGPE-KBVVDYDXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H46N2O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.361014095 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (6S,8R,11R,12S,14R,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol](https://plantaedb.com/storage/docs/compounds/2023/11/602d68f0-8453-11ee-8f53-fd6cb96fd8b8.jpg "2D Structure of (6S,8R,11R,12S,14R,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.45% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.78% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.48% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.13% | 90.17% |
| CHEMBL268 | P43235 | Cathepsin K | 90.96% | 96.85% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.01% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.47% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.62% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 85.99% | 98.44% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.08% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.94% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.84% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.61% | 96.43% |
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 papillosa |
| Buxus sempervirens |
| PubChem | 21575054 |
| LOTUS | LTS0002772 |
| wikiData | Q105019629 |