[(1R,2Z,4S,5S,7S,8S,9R,10Z,13S,14S,15S)-7,8,14-triacetyloxy-13-hydroxy-1,5,9,12,12-pentamethyl-15-[(E)-2-methylbut-2-enoyl]oxy-16-oxatricyclo[11.2.1.03,7]hexadeca-2,10-dien-4-yl] benzoate
| Internal ID | c01ce3f5-12cb-41b5-a0c0-9fb337b34a0e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1R,2Z,4S,5S,7S,8S,9R,10Z,13S,14S,15S)-7,8,14-triacetyloxy-13-hydroxy-1,5,9,12,12-pentamethyl-15-[(E)-2-methylbut-2-enoyl]oxy-16-oxatricyclo[11.2.1.03,7]hexadeca-2,10-dien-4-yl] benzoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(C=CC(C(C3(CC(C(C3=CC1(O2)C)OC(=O)C4=CC=CC=C4)C)OC(=O)C)OC(=O)C)C)(C)C)O)OC(=O)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2(C(/C=C\[C@H]([C@@H]([C@@]\3(C[C@@H]([C@@H](/C3=C/[C@]1(O2)C)OC(=O)C4=CC=CC=C4)C)OC(=O)C)OC(=O)C)C)(C)C)O)OC(=O)C |
| InChI | InChI=1S/C38H48O12/c1-11-21(2)33(42)48-31-32(46-25(6)40)38(44)35(8,9)18-17-22(3)30(45-24(5)39)37(49-26(7)41)19-23(4)29(28(37)20-36(31,10)50-38)47-34(43)27-15-13-12-14-16-27/h11-18,20,22-23,29-32,44H,19H2,1-10H3/b18-17-,21-11+,28-20-/t22-,23+,29+,30+,31+,32+,36-,37+,38-/m1/s1 |
| InChI Key | KVZGUGJXCMNABM-ZHMWQYJPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H48O12 |
| Molecular Weight | 696.80 g/mol |
| Exact Mass | 696.31457696 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(1R,2Z,4S,5S,7S,8S,9R,10Z,13S,14S,15S)-7,8,14-triacetyloxy-13-hydroxy-1,5,9,12,12-pentamethyl-15-[(E)-2-methylbut-2-enoyl]oxy-16-oxatricyclo[11.2.1.03,7]hexadeca-2,10-dien-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/008a3580-87de-11ee-9a3e-77b073c34e09.jpg "2D Structure of [(1R,2Z,4S,5S,7S,8S,9R,10Z,13S,14S,15S)-7,8,14-triacetyloxy-13-hydroxy-1,5,9,12,12-pentamethyl-15-[(E)-2-methylbut-2-enoyl]oxy-16-oxatricyclo[11.2.1.03,7]hexadeca-2,10-dien-4-yl] 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 | 95.38% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.73% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.72% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.82% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.58% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.66% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.34% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.29% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.74% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.58% | 91.07% |
| CHEMBL240 | Q12809 | HERG | 84.43% | 89.76% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.66% | 83.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.01% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.10% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.13% | 97.50% |
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.
| Euphorbia hyssopifolia |
| PubChem | 101062265 |
| LOTUS | LTS0147022 |
| wikiData | Q105146816 |