(2R,4S,5R,8R,10S,13S,14R,17S,18R,20S,23S)-10-[(2S,3R,4S,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-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Internal ID | 03692153-902a-4fef-b4ec-62f52a70d5d3 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2R,4S,5R,8R,10S,13S,14R,17S,18R,20S,23S)-10-[(2S,3R,4S,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-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20-hexamethyl-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)OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C=O)C(O9)O)O)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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]7CC[C@]89[C@@H]1C[C@@](CCC1([C@@H](C[C@]8([C@@]7(CC[C@H]6C5(C)C)C)C)O)[C@H](O9)O)(C)C=O)C)CO)O)O)O)O)O |
InChI | InChI=1S/C53H86O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57)17-51(50,53)7/h21-46,54-55,57-67H,8-20H2,1-7H3/t22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,48-,49+,50+,51-,52?,53-/m0/s1 |
InChI Key | QTDSJNJKENZETM-XFKJRGADSA-N |
Popularity | 0 references in papers |
Molecular Formula | C53H86O23 |
Molecular Weight | 1091.20 g/mol |
Exact Mass | 1090.55598899 g/mol |
Topological Polar Surface Area (TPSA) | 363.00 Ų |
XlogP | -1.20 |
There are no found synonyms. |
![2D Structure of (2R,4S,5R,8R,10S,13S,14R,17S,18R,20S,23S)-10-[(2S,3R,4S,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-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde 2D Structure of (2R,4S,5R,8R,10S,13S,14R,17S,18R,20S,23S)-10-[(2S,3R,4S,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-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/e971cde0-8557-11ee-9447-a39acd1489b4.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 | 96.49% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.52% | 96.61% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.32% | 90.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.77% | 97.36% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 87.33% | 95.93% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.23% | 95.56% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.90% | 97.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.64% | 96.21% |
CHEMBL1871 | P10275 | Androgen Receptor | 86.35% | 96.43% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.16% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 86.07% | 98.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.95% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.85% | 94.75% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.58% | 95.50% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.90% | 91.24% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 83.74% | 97.31% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.71% | 83.57% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.38% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.77% | 92.62% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.24% | 93.10% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.98% | 89.44% |
CHEMBL5028 | O14672 | ADAM10 | 80.69% | 97.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.45% | 92.94% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.40% | 95.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.35% | 86.33% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.08% | 100.00% |
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.
Ardisia mamillata |
PubChem | 163194521 |
LOTUS | LTS0194374 |
wikiData | Q105311313 |