(3,4-dihydroxyphenyl)-[(1S,3R,5S,7R,9R,11S,12R,13R)-5-(3,4-dihydroxyphenyl)-12,13-dihydroxy-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.03,5]tridecan-7-yl]methanone
| Internal ID | d2adbfaf-837b-438e-b6ff-76a9b78d3a02 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (3,4-dihydroxyphenyl)-[(1S,3R,5S,7R,9R,11S,12R,13R)-5-(3,4-dihydroxyphenyl)-12,13-dihydroxy-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.03,5]tridecan-7-yl]methanone |
| SMILES (Canonical) | C1C(OC2C(C(C(C(O2)CO)O)O)OC3C1(O3)C4=CC(=C(C=C4)O)O)C(=O)C5=CC(=C(C=C5)O)O |
| SMILES (Isomeric) | C1[C@@H](O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O[C@H]3[C@@]1(O3)C4=CC(=C(C=C4)O)O)C(=O)C5=CC(=C(C=C5)O)O |
| InChI | InChI=1S/C23H24O12/c24-8-16-18(30)19(31)20-21(33-16)32-15(17(29)9-1-3-11(25)13(27)5-9)7-23(22(34-20)35-23)10-2-4-12(26)14(28)6-10/h1-6,15-16,18-22,24-28,30-31H,7-8H2/t15-,16+,18+,19-,20+,21+,22-,23+/m1/s1 |
| InChI Key | RZMAVKAERKHVOJ-CZQFEBMASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O12 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (3,4-dihydroxyphenyl)-[(1S,3R,5S,7R,9R,11S,12R,13R)-5-(3,4-dihydroxyphenyl)-12,13-dihydroxy-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.03,5]tridecan-7-yl]methanone](https://plantaedb.com/storage/docs/compounds/2023/11/b1ba06f0-85e4-11ee-867b-759702634e8e.jpg "2D Structure of (3,4-dihydroxyphenyl)-[(1S,3R,5S,7R,9R,11S,12R,13R)-5-(3,4-dihydroxyphenyl)-12,13-dihydroxy-11-(hydroxymethyl)-2,4,8,10-tetraoxatricyclo[7.4.0.03,5]tridecan-7-yl]methanone")
| 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 | 99.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.98% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.39% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.12% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 83.98% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.21% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.96% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.86% | 95.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.33% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.90% | 86.33% |
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.
| Curculigo breviscapa |
| PubChem | 101747963 |
| LOTUS | LTS0117015 |
| wikiData | Q105248442 |