2-[(4a,5-dihydroxy-4,7-dimethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 6708428c-81bc-4097-a0dc-02d6526317b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | 2-[(4a,5-dihydroxy-4,7-dimethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC(C2(C1C(OC=C2C)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| SMILES (Isomeric) | CC1CC(C2(C1C(OC=C2C)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C16H26O9/c1-6-3-9(18)16(22)7(2)5-23-14(10(6)16)25-15-13(21)12(20)11(19)8(4-17)24-15/h5-6,8-15,17-22H,3-4H2,1-2H3 |
| InChI Key | PTAMXMVHYDHPMO-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 | -2.10 |
| There are no found synonyms. |
![2D Structure of 2-[(4a,5-dihydroxy-4,7-dimethyl-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/44c33180-8536-11ee-93e0-831ee9a34b8e.jpg "2D Structure of 2-[(4a,5-dihydroxy-4,7-dimethyl-5,6,7,7a-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.78% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.90% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.68% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.49% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.99% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.04% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.30% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.41% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.20% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.53% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.20% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.66% | 98.95% |
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.
| Lamium amplexicaule |
| PubChem | 162881979 |
| LOTUS | LTS0075077 |
| wikiData | Q105214523 |