3-[2-[5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
| Internal ID | d4785b27-4185-4e01-95f5-673f9c072df0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 3-[2-[5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CCC3=CC(=O)OC3)C)COC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC(=C)C2CCC3=CC(=O)OC3)C)COC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O |
| InChI | InChI=1S/C32H50O13/c1-16-5-8-21-31(2,9-4-10-32(21,3)18(16)7-6-17-11-22(35)41-14-17)15-42-29-27(40)25(38)28(20(13-34)44-29)45-30-26(39)24(37)23(36)19(12-33)43-30/h11,18-21,23-30,33-34,36-40H,1,4-10,12-15H2,2-3H3 |
| InChI Key | MNNAZMRVPBGURT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O13 |
| Molecular Weight | 642.70 g/mol |
| Exact Mass | 642.32514165 g/mol |
| Topological Polar Surface Area (TPSA) | 205.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 3-[2-[5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/35bb84f0-8603-11ee-a798-89f798a1b734.jpg "2D Structure of 3-[2-[5-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-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 | 99.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.73% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.60% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.72% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.58% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.01% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.81% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.55% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.01% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.94% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.75% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.87% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.65% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.22% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.50% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.11% | 94.45% |
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.
| There are no matching plants. |
| PubChem | 14137593 |
| LOTUS | LTS0078583 |
| wikiData | Q105035429 |