[(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate
| Internal ID | 62400013-d986-491d-a9dc-262c07c62e9f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate |
| SMILES (Canonical) | CC(C1C(CC2(C1(CC=C3C2CC4C5C(=CC(C(C5(CO4)C)NC(=O)C6=CC=CC=C6)O)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]2C[C@H]4[C@@H]5C(=C[C@H]([C@@H]([C@]5(CO4)C)NC(=O)C6=CC=CC=C6)O)C3)C)C)OC(=O)C)N(C)C |
| InChI | InChI=1S/C35H48N2O5/c1-20(37(6)7)29-28(42-21(2)38)18-35(5)25-17-27-30-24(15-23(25)13-14-34(29,35)4)16-26(39)31(33(30,3)19-41-27)36-32(40)22-11-9-8-10-12-22/h8-13,16,20,25-31,39H,14-15,17-19H2,1-7H3,(H,36,40)/t20-,25+,26+,27-,28+,29-,30-,31-,33-,34+,35-/m0/s1 |
| InChI Key | QNOJJJBDYRTJIJ-NHKZMATNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H48N2O5 |
| Molecular Weight | 576.80 g/mol |
| Exact Mass | 576.35632264 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bbb087f0-828e-11ee-9e63-335a98697026.jpg "2D Structure of [(1S,3R,4S,6R,7S,8R,15R,16R,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-15-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,13-dien-6-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.45% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.12% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.36% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.09% | 94.08% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.36% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 91.66% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.20% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.04% | 94.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.98% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.95% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.59% | 91.19% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 86.48% | 89.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.08% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.97% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.25% | 94.97% |
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 hildebrandtii |
| PubChem | 162893957 |
| LOTUS | LTS0228152 |
| wikiData | Q104888797 |