[6-Benzamido-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
Internal ID | dd7eb009-1f05-4601-9bb9-db2f9a8b6366 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids |
IUPAC Name | [6-benzamido-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-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)N(C)C |
SMILES (Isomeric) | CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)NC(=O)C5=CC=CC=C5)C)C)OC(=O)C)N(C)C |
InChI | InChI=1S/C35H50N2O3/c1-22(37(7)8)31-29(40-23(2)38)21-35(6)28-16-15-27-25(20-26(28)18-19-34(31,35)5)14-17-30(33(27,3)4)36-32(39)24-12-10-9-11-13-24/h9-13,18,20,22,27-31H,14-17,19,21H2,1-8H3,(H,36,39) |
InChI Key | OMCZFOUSFSIOAM-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H50N2O3 |
Molecular Weight | 546.80 g/mol |
Exact Mass | 546.38214346 g/mol |
Topological Polar Surface Area (TPSA) | 58.60 Ų |
XlogP | 6.70 |
There are no found synonyms. |
![2D Structure of [6-Benzamido-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate 2D Structure of [6-Benzamido-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/618bbdc0-8666-11ee-9105-81c89b868d3e.jpg)
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 | 97.02% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.63% | 90.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
CHEMBL5028 | O14672 | ADAM10 | 89.37% | 97.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.86% | 91.19% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.65% | 94.08% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.68% | 89.67% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.62% | 99.23% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.59% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.14% | 95.89% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.81% | 94.62% |
CHEMBL268 | P43235 | Cathepsin K | 82.53% | 96.85% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.24% | 89.44% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.24% | 97.14% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.07% | 96.47% |
CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.32% | 89.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.25% | 99.17% |
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 |
Buxus sempervirens |
PubChem | 163029379 |
LOTUS | LTS0220439 |
wikiData | Q104888701 |