[(6S,7S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
| Internal ID | e8a66d62-6acd-4aff-a679-394609c38797 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(6S,7S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate |
| SMILES (Canonical) | CC(C1C(CC2(C1(CC=C3C2CCC4C(=CCC(C4(C)CO)NC(=O)C5=CC=CC=C5)C3)C)C)OC(=O)C)N(C)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=CC[C@@H]([C@@]4(C)CO)NC(=O)C5=CC=CC=C5)C3)C)C)OC(=O)C)N(C)C |
| InChI | InChI=1S/C35H50N2O4/c1-22(37(6)7)31-29(41-23(2)39)20-35(5)28-15-14-27-25(19-26(28)17-18-34(31,35)4)13-16-30(33(27,3)21-38)36-32(40)24-11-9-8-10-12-24/h8-13,17,22,27-31,38H,14-16,18-21H2,1-7H3,(H,36,40)/t22-,27+,28+,29+,30-,31-,33-,34+,35-/m0/s1 |
| InChI Key | RROQRPQYARHZAD-WGWPDDNMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H50N2O4 |
| Molecular Weight | 562.80 g/mol |
| Exact Mass | 562.37705808 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [(6S,7S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/68336140-8600-11ee-ac8d-9b5e44c0608e.jpg "2D Structure of [(6S,7S,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.95% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.22% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.68% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.55% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.18% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.59% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 88.20% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.54% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.65% | 94.23% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.98% | 91.65% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.80% | 91.19% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.44% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.73% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.44% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.88% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.39% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.81% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.27% | 100.00% |
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 | 9985333 |
| LOTUS | LTS0206715 |
| wikiData | Q105244274 |