[(1S,2R,3S,4R,5R,6S,8S,10R,11R,12R,15R)-3,4,6,11-tetraacetyloxy-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 | 9070b91b-ff9b-4356-b2ca-fe6c8d1570b5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,2R,3S,4R,5R,6S,8S,10R,11R,12R,15R)-3,4,6,11-tetraacetyloxy-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)OC1CC(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)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@@]4(CO[C@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)O |
| InChI | InChI=1S/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3/t23-,24-,26-,27-,28+,29-,30-,32+,33-,34+,35-/m0/s1 |
| InChI Key | YGDMNNDIKAOMNZ-XSVKTSKJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H42O14 |
| Molecular Weight | 686.70 g/mol |
| Exact Mass | 686.25745601 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4R,5R,6S,8S,10R,11R,12R,15R)-3,4,6,11-tetraacetyloxy-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/e71b8030-86ed-11ee-97f2-2547e33a80af.jpg "2D Structure of [(1S,2R,3S,4R,5R,6S,8S,10R,11R,12R,15R)-3,4,6,11-tetraacetyloxy-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 | 96.54% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.26% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.83% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.81% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.81% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.53% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.20% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.14% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 87.83% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.18% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.56% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.52% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.24% | 91.07% |
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.
| Corylus avellana |
| Taxus baccata |
| Taxus brevifolia |
| Taxus cuspidata |
| Taxus mairei |
| Taxus sumatrana |
| Taxus wallichiana |
| PubChem | 102000757 |
| LOTUS | LTS0108873 |
| wikiData | Q104389135 |