(1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside
| Internal ID | 1f87bef3-80a9-49d8-9b67-c4600423c7f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O14/c22-4-7-3-9(24)8-1-2-31-19(12(7)8)35-21-18(30)16(28)14(26)11(34-21)6-32-20-17(29)15(27)13(25)10(5-23)33-20/h1-3,8-30H,4-6H2/t8-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+,21-/m0/s1 |
| InChI Key | NOVFAHFRCMKDBE-HIKVWFBOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O14 |
| Molecular Weight | 508.50 g/mol |
| Exact Mass | 508.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | -5.20 |
| (1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside |
![2D Structure of (1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside](https://plantaedb.com/storage/docs/compounds/2023/11/f68395d0-85d7-11ee-a6fa-bb7fd9069ebf.jpg "2D Structure of (1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside")
| 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 | 96.89% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.84% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.28% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.29% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.22% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.12% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.56% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.43% | 94.00% |
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.
| Odontites vernus |
| PubChem | 101085816 |
| LOTUS | LTS0219176 |
| wikiData | Q105182824 |