(4S,4aS,6S,7S,7aR)-6-hydroxy-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
| Internal ID | 7470a6c6-300e-4f85-bdca-90b2c81f14e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (4S,4aS,6S,7S,7aR)-6-hydroxy-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one |
| SMILES (Canonical) | CC1C2CC(C(C2COC1=O)(C)OC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]2C[C@@H]([C@@]([C@H]2COC1=O)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C16H26O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-13,15,17-21H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,15-,16-/m0/s1 |
| InChI Key | DBLVGADGVDUSHJ-RJYBRNOOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H26O9 |
| Molecular Weight | 362.37 g/mol |
| Exact Mass | 362.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of (4S,4aS,6S,7S,7aR)-6-hydroxy-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/07/isopatriscabroside-ii.jpg "2D Structure of (4S,4aS,6S,7S,7aR)-6-hydroxy-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-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 | 95.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.89% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.37% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.62% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.69% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.57% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.74% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.02% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.97% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.85% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.23% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.73% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.25% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.96% | 95.93% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.76% | 91.24% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.59% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.43% | 96.00% |
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.
| Patrinia scabiosifolia |
| Patrinia scabra |
| PubChem | 101673678 |
| NPASS | NPC125851 |
| LOTUS | LTS0224668 |
| wikiData | Q104974541 |