4-hydroxy-3-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
| Internal ID | 47c8a9d9-b981-43f0-a897-af2d1472bef0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 4-hydroxy-3-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one |
| SMILES (Canonical) | CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)OC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(29)11-34-23(14)33)9-8-19(26(18,3)12-28)36-24-22(32)21(31)20(30)17(10-27)35-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3 |
| InChI Key | ZWUABKNXVCUVCG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O10 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 4-hydroxy-3-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/33609a20-860a-11ee-bc6f-9304ea9d93ec.jpg "2D Structure of 4-hydroxy-3-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one")
| 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 | 96.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.48% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.44% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.27% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.83% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.02% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.76% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.05% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.87% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.03% | 94.45% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.22% | 99.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.19% | 91.07% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.65% | 97.36% |
| CHEMBL5028 | O14672 | ADAM10 | 81.53% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.17% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.57% | 94.75% |
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.
| Andrographis paniculata |
| PubChem | 72992318 |
| LOTUS | LTS0237551 |
| wikiData | Q105385234 |