(1S,4S,6S,9S,10R,13R,14R)-6,14-dihydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
| Internal ID | 0ae7adf8-4fa2-4082-923d-0d1e21319656 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (1S,4S,6S,9S,10R,13R,14R)-6,14-dihydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-7-one |
| SMILES (Canonical) | CC1(C2CCC34CC(CCC3C2(CC(=O)C1O)C)C(C4)(COC5C(C(C(C(O5)CO)O)O)O)O)C |
| SMILES (Isomeric) | C[C@@]12CC(=O)[C@H](C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)(C)C)O |
| InChI | InChI=1S/C26H42O9/c1-23(2)16-6-7-25-8-13(4-5-17(25)24(16,3)9-14(28)21(23)32)26(33,11-25)12-34-22-20(31)19(30)18(29)15(10-27)35-22/h13,15-22,27,29-33H,4-12H2,1-3H3/t13-,15-,16-,17+,18-,19+,20-,21-,22-,24-,25+,26+/m1/s1 |
| InChI Key | NQUWRWHBVPQHBH-YWZSFPPHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H42O9 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (1S,4S,6S,9S,10R,13R,14R)-6,14-dihydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/f2263e10-8749-11ee-8714-db16bc2af84d.jpg "2D Structure of (1S,4S,6S,9S,10R,13R,14R)-6,14-dihydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-7-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.48% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.01% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.63% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.26% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.74% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.70% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.64% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.04% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.47% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.18% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.09% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.82% | 95.83% |
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.
| Relhania calycina |
| PubChem | 162983427 |
| LOTUS | LTS0098702 |
| wikiData | Q105184130 |