(2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,10R,13R,14R)-3-ethoxy-14-hydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadec-4(8)-enyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 2f9d44d6-3f6c-40bf-85bc-bfd705e517a7 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,10R,13R,14R)-3-ethoxy-14-hydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadec-4(8)-enyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CCOC1CC23CC(CCC2C(=C)C4=C1C(C(C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C)C(C3)(C)O |
SMILES (Isomeric) | CCO[C@@H]1C[C@@]23C[C@@H](CC[C@H]2C(=C)C4=C1C([C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[C@](C3)(C)O |
InChI | InChI=1S/C28H44O8/c1-6-34-18-11-28-10-15(27(5,33)13-28)7-8-17(28)14(2)16-9-20(26(3,4)21(16)18)36-25-24(32)23(31)22(30)19(12-29)35-25/h15,17-20,22-25,29-33H,2,6-13H2,1,3-5H3/t15-,17+,18-,19-,20+,22-,23+,24-,25+,27-,28-/m1/s1 |
InChI Key | BIPGTJXUCHADMC-UNDLCPCBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H44O8 |
Molecular Weight | 508.60 g/mol |
Exact Mass | 508.30361836 g/mol |
Topological Polar Surface Area (TPSA) | 129.00 Ų |
XlogP | 0.90 |
There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,10R,13R,14R)-3-ethoxy-14-hydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadec-4(8)-enyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,3R,6S,10R,13R,14R)-3-ethoxy-14-hydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadec-4(8)-enyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/dec20410-8639-11ee-84c1-6d7382e64b0e.jpg)
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 | 96.48% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.70% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.08% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.65% | 91.11% |
CHEMBL1977 | P11473 | Vitamin D receptor | 91.77% | 99.43% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.68% | 92.94% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.36% | 100.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.84% | 90.17% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.43% | 96.61% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.91% | 95.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.45% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 83.43% | 98.95% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.38% | 92.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.79% | 92.62% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.45% | 95.50% |
CHEMBL220 | P22303 | Acetylcholinesterase | 81.18% | 94.45% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.42% | 89.05% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.04% | 95.89% |
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.
Pieris formosa |
PubChem | 162952641 |
LOTUS | LTS0140711 |
wikiData | Q104936685 |