[21-Benzamido-10-[1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.02,4.04,17.06,14.09,13]henicos-6-en-16-yl] acetate
| Internal ID | a67b92ab-3b5f-4ecf-aab9-f7743838be9e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [21-benzamido-10-[1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.02,4.04,17.06,14.09,13]henicos-6-en-16-yl] acetate |
| SMILES (Canonical) | CC(C1C(CC2(C1(CC=C3C2CC(C4C5(COC(C5NC(=O)C6=CC=CC=C6)C7C4(C3)O7)C)OC(=O)C)C)C)O)N(C)C |
| SMILES (Isomeric) | CC(C1C(CC2(C1(CC=C3C2CC(C4C5(COC(C5NC(=O)C6=CC=CC=C6)C7C4(C3)O7)C)OC(=O)C)C)C)O)N(C)C |
| InChI | InChI=1S/C35H48N2O6/c1-19(37(6)7)26-24(39)17-34(5)23-15-25(42-20(2)38)28-32(3)18-41-27(29(32)36-31(40)21-11-9-8-10-12-21)30-35(28,43-30)16-22(23)13-14-33(26,34)4/h8-13,19,23-30,39H,14-18H2,1-7H3,(H,36,40) |
| InChI Key | OMPGPMBHVLLRMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H48N2O6 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.35123726 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [21-Benzamido-10-[1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.02,4.04,17.06,14.09,13]henicos-6-en-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a27ea370-854c-11ee-ada5-893824426b02.jpg "2D Structure of [21-Benzamido-10-[1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.02,4.04,17.06,14.09,13]henicos-6-en-16-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.72% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.84% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.00% | 94.62% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.70% | 95.00% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 92.53% | 89.23% |
| CHEMBL5028 | O14672 | ADAM10 | 91.56% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.44% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.20% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.77% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.17% | 87.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.15% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.74% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.33% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.90% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.30% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.26% | 94.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.58% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.74% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.19% | 93.56% |
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 natalensis |
| PubChem | 75576825 |
| LOTUS | LTS0212666 |
| wikiData | Q105194444 |