17-(1,2-Dihydroxyethyl)-5,6,26,27,31-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.12,10.03,8.013,18.023,28]pentatriaconta-1(32),3,5,7,9,14,21,23(28),24,26,30,33-dodecaene-15,35-dicarboxylic acid
| Internal ID | f6f40cc6-07ef-4ae7-a5c5-73eb431645b0 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan lactones |
| IUPAC Name | 17-(1,2-dihydroxyethyl)-5,6,26,27,31-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.12,10.03,8.013,18.023,28]pentatriaconta-1(32),3,5,7,9,14,21,23(28),24,26,30,33-dodecaene-15,35-dicarboxylic acid |
| SMILES (Canonical) | C1=CC(=C(C2=C1C=CC(=O)OC3C(C=C(OC3C(CO)O)C(=O)O)OC(=O)C4=CC5=CC(=C(C=C5C(C4C(=O)O)C6=CC(=C(O2)C=C6)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C2=C1C=CC(=O)OC3C(C=C(OC3C(CO)O)C(=O)O)OC(=O)C4=CC5=CC(=C(C=C5C(C4C(=O)O)C6=CC(=C(O2)C=C6)O)O)O)O)O |
| InChI | InChI=1S/C35H28O17/c36-12-22(41)31-32-24(11-25(50-31)33(44)45)51-35(48)17-7-15-9-19(38)20(39)10-16(15)27(28(17)34(46)47)14-2-5-23(21(40)8-14)49-30-13(3-6-26(42)52-32)1-4-18(37)29(30)43/h1-11,22,24,27-28,31-32,36-41,43H,12H2,(H,44,45)(H,46,47) |
| InChI Key | BEPFHQSEYZAOPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H28O17 |
| Molecular Weight | 720.60 g/mol |
| Exact Mass | 720.13264942 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 17-(1,2-Dihydroxyethyl)-5,6,26,27,31-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.12,10.03,8.013,18.023,28]pentatriaconta-1(32),3,5,7,9,14,21,23(28),24,26,30,33-dodecaene-15,35-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c6307520-83b9-11ee-a0dc-a1bca0d55d55.jpg "2D Structure of 17-(1,2-Dihydroxyethyl)-5,6,26,27,31-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.12,10.03,8.013,18.023,28]pentatriaconta-1(32),3,5,7,9,14,21,23(28),24,26,30,33-dodecaene-15,35-dicarboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.56% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.23% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.01% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.84% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.16% | 97.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 90.07% | 96.37% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.77% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.88% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.38% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.97% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.66% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.89% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.62% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.26% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.14% | 100.00% |
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.
| Pellia epiphylla |
| PubChem | 162846676 |
| LOTUS | LTS0073398 |
| wikiData | Q104933311 |