[3,4,11-Triacetyloxy-6-(acetyloxymethyl)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
| Internal ID | b25b10d4-2f2d-4acd-ab30-b51b2a9d7120 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [3,4,11-triacetyloxy-6-(acetyloxymethyl)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate |
| SMILES (Canonical) | CC(=O)OCC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O |
| SMILES (Isomeric) | CC(=O)OCC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O |
| InChI | InChI=1S/C36H44O14/c1-18-26(41)13-24(15-45-19(2)37)35(17-46-32(43)23-11-9-8-10-12-23)28(18)29(48-20(3)38)25-14-27(42)34(7)36(44,33(25,6)16-47-34)31(50-22(5)40)30(35)49-21(4)39/h8-12,24-26,28-31,41,44H,1,13-17H2,2-7H3 |
| InChI Key | XPVDQPMIJNLCLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H44O14 |
| Molecular Weight | 700.70 g/mol |
| Exact Mass | 700.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [3,4,11-Triacetyloxy-6-(acetyloxymethyl)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6be63f90-838e-11ee-b3b7-4557b8e9dbb3.jpg "2D Structure of [3,4,11-Triacetyloxy-6-(acetyloxymethyl)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.56% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.03% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.99% | 97.79% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.95% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.33% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.30% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.24% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.82% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.66% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.49% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.37% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 88.29% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.75% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.35% | 95.93% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.90% | 83.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.71% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.19% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.63% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.25% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.09% | 94.42% |
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 baccata |
| PubChem | 162946729 |
| LOTUS | LTS0161966 |
| wikiData | Q105339010 |