13-Hydroxy-4,9-dimethyl-13-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
| Internal ID | 44dd6bee-b238-4d4a-bb75-864417267c30 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | 13-hydroxy-4,9-dimethyl-13-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one |
| SMILES (Canonical) | CC1=C2CC3C(CC2OC1=O)(C4CC4C3(COC5C(C(C(C(O5)CO)O)O)O)O)C |
| SMILES (Isomeric) | CC1=C2CC3C(CC2OC1=O)(C4CC4C3(COC5C(C(C(C(O5)CO)O)O)O)O)C |
| InChI | InChI=1S/C21H30O9/c1-8-9-3-14-20(2,5-12(9)29-18(8)26)10-4-11(10)21(14,27)7-28-19-17(25)16(24)15(23)13(6-22)30-19/h10-17,19,22-25,27H,3-7H2,1-2H3 |
| InChI Key | GZRHERDSMGVGTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O9 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of 13-Hydroxy-4,9-dimethyl-13-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/805af060-8430-11ee-af70-5fbaccef8f88.jpg "2D Structure of 13-Hydroxy-4,9-dimethyl-13-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-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 | 96.24% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.39% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.38% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.72% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.94% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.15% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.40% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.01% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.56% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.54% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.15% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.00% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.94% | 86.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.84% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.25% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.83% | 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.
| Sarcandra glabra |
| PubChem | 74817734 |
| LOTUS | LTS0208310 |
| wikiData | Q105024545 |