(1S,4S,5R,8R,10S,13S,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Internal ID | bcde9dde-29bb-46db-824e-0a1efb05f731 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (1S,4S,5R,8R,10S,13S,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5CCC78C6(CC(=O)C9(C7CC(CC9)(C)C=O)CO8)C)C)C)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]5([C@H]6CC[C@@]78[C@@H]9C[C@@](CC[C@]9(CO7)C(=O)C[C@]8([C@@]6(CC[C@H]5C4(C)C)C)C)(C)C=O)C)CO)O)O)O)O)O |
InChI | InChI=1S/C47H74O17/c1-22-30(51)33(54)36(57)39(60-22)64-37-34(55)31(52)23(18-48)61-40(37)62-24-19-58-38(35(56)32(24)53)63-29-10-11-43(5)25(41(29,2)3)8-12-44(6)26(43)9-13-47-27-16-42(4,20-49)14-15-46(27,21-59-47)28(50)17-45(44,47)7/h20,22-27,29-40,48,51-57H,8-19,21H2,1-7H3/t22-,23+,24-,25-,26+,27+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,42-,43+,44+,45-,46+,47-/m0/s1 |
InChI Key | LDHINNKHMNWJCX-QLCVHGCQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H74O17 |
Molecular Weight | 911.10 g/mol |
Exact Mass | 910.49260089 g/mol |
Topological Polar Surface Area (TPSA) | 261.00 Ų |
XlogP | 0.60 |
There are no found synonyms. |
![2D Structure of (1S,4S,5R,8R,10S,13S,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde 2D Structure of (1S,4S,5R,8R,10S,13S,14R,17S,18R,20S)-10-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/06dd8970-832e-11ee-903b-19dd3d4fd490.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.81% | 91.11% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.18% | 94.75% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.19% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.87% | 92.97% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.39% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.61% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.17% | 89.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.89% | 96.61% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.11% | 99.23% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.06% | 94.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.63% | 90.17% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.41% | 92.94% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.80% | 97.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.32% | 100.00% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.79% | 95.83% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.23% | 97.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.12% | 99.17% |
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.
Ardisia japonica |
Ardisia mamillata |
PubChem | 162882875 |
LOTUS | LTS0113833 |
wikiData | Q105150221 |