(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-7-(chloromethyl)-5,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 2d11aabc-2c5b-4e69-9712-5be0440f8e85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-7-(chloromethyl)-5,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23ClO9/c16-5-15(22)3-7(18)6-1-2-23-13(9(6)15)25-14-12(21)11(20)10(19)8(4-17)24-14/h1-2,6-14,17-22H,3-5H2/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15+/m0/s1 |
| InChI Key | BGKKWSNXGCFWIU-KUCMQDQUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23ClO9 |
| Molecular Weight | 382.79 g/mol |
| Exact Mass | 382.1030600 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-7-(chloromethyl)-5,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/8d6fa570-8582-11ee-bbf0-537990a71d55.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-7-(chloromethyl)-5,7-dihydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 97.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.14% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.64% | 96.61% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.85% | 86.92% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.05% | 96.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.23% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.56% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.06% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.59% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.52% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.95% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.84% | 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.
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| There are no matching plants. |
| PubChem | 102025688 |
| LOTUS | LTS0129420 |
| wikiData | Q104935594 |