(2S,3R,4S,5S,6R)-2-[[(1R,2R,4R,6R,7R,10R,11R,12S,14S)-6,14-dihydroxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | ce6f3bec-444a-4eb9-abb8-fe79b02cf2bf |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(1R,2R,4R,6R,7R,10R,11R,12S,14S)-6,14-dihydroxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1C2CC(C(C23C(CC45C1(O3)CCC(C4)C(C5)(C)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C)O |
SMILES (Isomeric) | C[C@@H]1[C@@H]2C[C@@H](C([C@@]23[C@@H](C[C@]45[C@@]1(O3)CC[C@H](C4)[C@](C5)(C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C)O |
InChI | InChI=1S/C26H42O9/c1-12-14-7-16(28)22(2,3)26(14)17(34-21-20(31)19(30)18(29)15(10-27)33-21)9-24-8-13(23(4,32)11-24)5-6-25(12,24)35-26/h12-21,27-32H,5-11H2,1-4H3/t12-,13-,14+,15-,16+,17-,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1 |
InChI Key | BVSZAFJSLKTTTB-JTGBOOSISA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H42O9 |
Molecular Weight | 498.60 g/mol |
Exact Mass | 498.28288291 g/mol |
Topological Polar Surface Area (TPSA) | 149.00 Ų |
XlogP | 0.20 |
There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[[(1R,2R,4R,6R,7R,10R,11R,12S,14S)-6,14-dihydroxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of (2S,3R,4S,5S,6R)-2-[[(1R,2R,4R,6R,7R,10R,11R,12S,14S)-6,14-dihydroxy-6,11,15,15-tetramethyl-16-oxapentacyclo[8.5.1.14,7.01,12.04,10]heptadecan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4281d1d0-8499-11ee-af5b-d7983baaa809.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 |
---|---|---|---|---|
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.80% | 96.61% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.47% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.83% | 95.93% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.51% | 96.21% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.89% | 85.14% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.41% | 89.05% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.78% | 100.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.11% | 100.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 85.52% | 94.45% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.77% | 95.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.33% | 91.24% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.26% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.20% | 89.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.65% | 97.14% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.24% | 95.38% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.21% | 96.77% |
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 | 10720139 |
LOTUS | LTS0078453 |
wikiData | Q104946840 |