[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | d828c3ff-639d-4cc7-81aa-4e1604cb6171 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC(=C)C2CCC(=CCO)CO)(C)C(=O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC12CCCC(C1CCC(=C)C2CCC(=CCO)CO)(C)C(=O)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C26H42O9/c1-15-5-8-19-25(2,17(15)7-6-16(13-28)9-12-27)10-4-11-26(19,3)24(33)35-23-22(32)21(31)20(30)18(14-29)34-23/h9,17-23,27-32H,1,4-8,10-14H2,2-3H3 |
| InChI Key | CIKAITHYAAXIRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H42O9 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5c464fc0-856b-11ee-b20f-e7df725f9f5d.jpg "2D Structure of [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-[5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate")
| 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 | 98.51% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.20% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.46% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.40% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.45% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.24% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.75% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.66% | 96.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.15% | 92.50% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.07% | 99.43% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.39% | 83.82% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.37% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.57% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.11% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.90% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.27% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.71% | 94.73% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.58% | 98.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.30% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.78% | 92.62% |
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 | 72997528 |
| LOTUS | LTS0202736 |
| wikiData | Q104959899 |