[(1R,3S,4S,5S,7S,8S,9S,13R)-5-acetyloxy-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-4-yl]methyl benzoate
| Internal ID | 093bfc26-749e-4e28-b005-0e1a08f0b325 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(1R,3S,4S,5S,7S,8S,9S,13R)-5-acetyloxy-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-4-yl]methyl benzoate |
| SMILES (Canonical) | CC1=C2C3(CC4C(C2(C(=O)OC3(C)C)O)(C(CC(C4(COC(=O)C5=CC=CC=C5)O)OC(=O)C)O)C)C(C1)O |
| SMILES (Isomeric) | CC1=C2[C@]3(C[C@H]4[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]([C@]4(COC(=O)C5=CC=CC=C5)O)OC(=O)C)O)C)[C@@H](C1)O |
| InChI | InChI=1S/C29H36O10/c1-15-11-20(32)27-13-18-26(5,29(36,22(15)27)24(34)39-25(27,3)4)19(31)12-21(38-16(2)30)28(18,35)14-37-23(33)17-9-7-6-8-10-17/h6-10,18-21,31-32,35-36H,11-14H2,1-5H3/t18-,19-,20+,21-,26-,27-,28+,29+/m0/s1 |
| InChI Key | CWCCCUSMNWPIFP-GVZIXZEJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O10 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,4S,5S,7S,8S,9S,13R)-5-acetyloxy-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-4-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/10c9cef0-85b8-11ee-97b2-9bbcefc2b50f.jpg "2D Structure of [(1R,3S,4S,5S,7S,8S,9S,13R)-5-acetyloxy-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.01,10.03,8]hexadec-10-en-4-yl]methyl benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.15% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.84% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.64% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.44% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.26% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.72% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.26% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.18% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 86.65% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.08% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.41% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.98% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.84% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.37% | 95.50% |
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.
| Taxus wallichiana |
| PubChem | 16755843 |
| LOTUS | LTS0135449 |
| wikiData | Q104971156 |