3,4,12,14,17,18,22,26,28-Nonahydroxy-9,30-dioxaheptacyclo[20.6.2.28,11.02,7.010,15.016,21.025,29]dotriaconta-1(29),2(7),3,5,8(32),10,12,14,16(21),17,19,25,27-tridecaene-24,31-dione
| Internal ID | 21727db0-85a2-407d-91aa-a0f6fae49443 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 3,4,12,14,17,18,22,26,28-nonahydroxy-9,30-dioxaheptacyclo[20.6.2.28,11.02,7.010,15.016,21.025,29]dotriaconta-1(29),2(7),3,5,8(32),10,12,14,16(21),17,19,25,27-tridecaene-24,31-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H18O13/c31-11-3-1-9-19-7-17(37)22-13(33)5-16(36)25(28(22)42-19)21-10(2-4-12(32)27(21)40)30(41)8-18(38)23-14(34)6-15(35)24(29(23)43-30)20(9)26(11)39/h1-7,31-36,39-41H,8H2 |
| InChI Key | XQTQGEORWSFOOC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H18O13 |
| Molecular Weight | 586.50 g/mol |
| Exact Mass | 586.07474062 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 3,4,12,14,17,18,22,26,28-Nonahydroxy-9,30-dioxaheptacyclo[20.6.2.28,11.02,7.010,15.016,21.025,29]dotriaconta-1(29),2(7),3,5,8(32),10,12,14,16(21),17,19,25,27-tridecaene-24,31-dione](https://plantaedb.com/storage/docs/compounds/2023/11/12a96ba0-86eb-11ee-b491-9dc9814c2d29.jpg "2D Structure of 3,4,12,14,17,18,22,26,28-Nonahydroxy-9,30-dioxaheptacyclo[20.6.2.28,11.02,7.010,15.016,21.025,29]dotriaconta-1(29),2(7),3,5,8(32),10,12,14,16(21),17,19,25,27-tridecaene-24,31-dione")
| 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 | 99.79% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.59% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.68% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.90% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.23% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.27% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.10% | 85.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.17% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.90% | 96.77% |
| CHEMBL3194 | P02766 | Transthyretin | 87.65% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.54% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.40% | 98.35% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.27% | 90.24% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.71% | 85.30% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.85% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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 pomiformis |
| PubChem | 5872580 |
| LOTUS | LTS0202751 |
| wikiData | Q105340026 |