(1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2R,3S,4R,5R)-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-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one
Internal ID | 4f51d0cd-11f8-4edf-9e86-6b28cf3520e4 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2R,3S,4R,5R)-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-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one |
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(=O)C1(C8CC(CC1)(C)CO)CO9)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@@](CC[C@]1(CO8)C(=O)C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)(C)CO)C)CO)O)O)O)O)O |
InChI | InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h23-29,31-46,54-56,58-66H,8-22H2,1-7H3/t23-,24+,25+,26+,27-,28+,29+,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 | ZCZLLNVVNZQJPH-OHLHMLSZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C53H86O22 |
Molecular Weight | 1075.20 g/mol |
Exact Mass | 1074.56107437 g/mol |
Topological Polar Surface Area (TPSA) | 343.00 Ų |
XlogP | -0.80 |
There are no found synonyms. |
![2D Structure of (1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2R,3S,4R,5R)-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-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one 2D Structure of (1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2R,3S,4R,5R)-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-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/890da250-8626-11ee-b005-61118c7bd1d5.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 | 98.27% | 91.11% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.36% | 94.75% |
CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.32% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.25% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.11% | 92.94% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.88% | 97.36% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.73% | 94.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.36% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.66% | 96.61% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.31% | 99.23% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.28% | 97.09% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.08% | 94.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.62% | 89.00% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.10% | 92.97% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.84% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.53% | 100.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.12% | 97.33% |
CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.26% | 89.44% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.23% | 83.57% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.32% | 93.04% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.82% | 95.38% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.48% | 95.83% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.39% | 89.67% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.17% | 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 mamillata |
PubChem | 101248953 |
LOTUS | LTS0125869 |
wikiData | Q105371889 |