3,4,12,14,17,18,26,28,31,32,40,42-Dodecahydroxy-9,23,44-trioxadecacyclo[34.6.2.28,11.222,25.02,7.010,15.016,21.024,29.030,35.039,43]octatetraconta-1(42),2(7),3,5,8(48),10,12,14,16(21),17,19,22(46),24,26,28,30(35),31,33,36,39(43),40-henicosaene-38,45,47-trione
| Internal ID | 3153791c-8a01-4fdf-9a4e-80746f62a218 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 3,4,12,14,17,18,26,28,31,32,40,42-dodecahydroxy-9,23,44-trioxadecacyclo[34.6.2.28,11.222,25.02,7.010,15.016,21.024,29.030,35.039,43]octatetraconta-1(42),2(7),3,5,8(48),10,12,14,16(21),17,19,22(46),24,26,28,30(35),31,33,36,39(43),40-henicosaene-38,45,47-trione |
| SMILES (Canonical) | C1=CC(=C(C2=C1C3=CC(=O)C4=C(O3)C(=C(C=C4O)O)C5=C(C=CC(=C5O)O)C6=CC(=O)C7=C(O6)C(=C(C=C7O)O)C8=C(C=CC(=C8O)O)C9=CC(=O)C1=C(C2=C(C=C1O)O)O9)O)O |
| SMILES (Isomeric) | C1=CC(=C(C2=C1C3=CC(=O)C4=C(O3)C(=C(C=C4O)O)C5=C(C=CC(=C5O)O)C6=CC(=O)C7=C(O6)C(=C(C=C7O)O)C8=C(C=CC(=C8O)O)C9=CC(=O)C1=C(C2=C(C=C1O)O)O9)O)O |
| InChI | InChI=1S/C45H24O18/c46-16-4-1-13-28-10-25(55)34-20(50)8-23(53)38(44(34)61-28)32-15(3-6-17(47)41(32)59)30-12-27(57)36-21(51)9-24(54)39(45(36)63-30)33-14(2-5-18(48)42(33)60)29-11-26(56)35-19(49)7-22(52)37(43(35)62-29)31(13)40(16)58/h1-12,46-54,58-60H |
| InChI Key | PNYLWOIGHHYPGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H24O18 |
| Molecular Weight | 852.70 g/mol |
| Exact Mass | 852.09626391 g/mol |
| Topological Polar Surface Area (TPSA) | 322.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of 3,4,12,14,17,18,26,28,31,32,40,42-Dodecahydroxy-9,23,44-trioxadecacyclo[34.6.2.28,11.222,25.02,7.010,15.016,21.024,29.030,35.039,43]octatetraconta-1(42),2(7),3,5,8(48),10,12,14,16(21),17,19,22(46),24,26,28,30(35),31,33,36,39(43),40-henicosaene-38,45,47-trione](https://plantaedb.com/storage/docs/compounds/2023/11/ab791930-85c7-11ee-9ce1-43447e3b0a86.jpg "2D Structure of 3,4,12,14,17,18,26,28,31,32,40,42-Dodecahydroxy-9,23,44-trioxadecacyclo[34.6.2.28,11.222,25.02,7.010,15.016,21.024,29.030,35.039,43]octatetraconta-1(42),2(7),3,5,8(48),10,12,14,16(21),17,19,22(46),24,26,28,30(35),31,33,36,39(43),40-henicosaene-38,45,47-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.11% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.96% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.12% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 93.77% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.85% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.82% | 94.00% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 88.66% | 91.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.31% | 96.21% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 86.46% | 98.35% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.08% | 89.34% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.66% | 85.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.31% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.95% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.31% | 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.
| Bartramia stricta |
| PubChem | 16178789 |
| LOTUS | LTS0029596 |
| wikiData | Q105212279 |