(+)-16alpha-Acetoxynorbuxabenzamidienine
| Internal ID | 5ab55dd2-487c-40c6-b909-4ea322a4594c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids |
| IUPAC Name | [6-benzamido-7,7,12,16-tetramethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate |
| SMILES (Canonical) | CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)NC(=O)C5=CC=CC=C5)C)C)OC(=O)C)NC |
| SMILES (Isomeric) | CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)NC(=O)C5=CC=CC=C5)C)C)OC(=O)C)NC |
| InChI | InChI=1S/C34H48N2O3/c1-21(35-7)30-28(39-22(2)37)20-34(6)27-15-14-26-24(19-25(27)17-18-33(30,34)5)13-16-29(32(26,3)4)36-31(38)23-11-9-8-10-12-23/h8-12,17,19,21,26-30,35H,13-16,18,20H2,1-7H3,(H,36,38) |
| InChI Key | PAYBPGDQZXJNMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48N2O3 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.36649340 g/mol |
| Topological Polar Surface Area (TPSA) | 67.40 Ų |
| XlogP | 6.20 |
| (+)-16alpha-Acetoxynorbuxabenzamidienine |
| (+)-Nor-16alpha-acetoxybuxabenzamidienine |
| DTXSID90925379 |
| N-[16-(Acetyloxy)-4,4,14-trimethyl-20-(methylamino)-9,19-cyclo-9,10-secopregna-9(11),10-dien-3-yl]benzenecarboximidic acid |
| 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 | 96.38% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.48% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 89.37% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.81% | 94.08% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.47% | 89.33% |
| CHEMBL268 | P43235 | Cathepsin K | 86.13% | 96.85% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.93% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.22% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.26% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.06% | 94.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.12% | 91.07% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 81.27% | 89.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.63% | 95.89% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.50% | 96.67% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.41% | 89.44% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.41% | 97.14% |
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 balearica |
| PubChem | 183756 |
| LOTUS | LTS0077340 |
| wikiData | Q82899692 |