2-[(5,7-dihydroxy-4,7-dimethyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | ad1d8cd4-e797-46a1-b3ab-9ec83c123307 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | 2-[(5,7-dihydroxy-4,7-dimethyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=COC(C2C1C(CC2(C)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC1=COC(C2C1C(CC2(C)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C16H26O9/c1-6-5-23-14(10-9(6)7(18)3-16(10,2)22)25-15-13(21)12(20)11(19)8(4-17)24-15/h5,7-15,17-22H,3-4H2,1-2H3 |
| InChI Key | PEOHBNHNHNTZQG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O9 |
| Molecular Weight | 362.37 g/mol |
| Exact Mass | 362.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -2.30 |
| There are no found synonyms. |
![2D Structure of 2-[(5,7-dihydroxy-4,7-dimethyl-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/2023/11/6d8de190-8721-11ee-8100-b7a224602aa1.jpg "2D Structure of 2-[(5,7-dihydroxy-4,7-dimethyl-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 | 96.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.53% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.52% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.01% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.65% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.26% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.96% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.02% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.69% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.49% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.24% | 95.56% |
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.
| Castilleja attenuata |
| Clinopodium vulgare subsp. vulgare |
| Lamium purpureum |
| PubChem | 163080273 |
| LOTUS | LTS0129572 |
| wikiData | Q104398638 |