(2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 8849637a-a78b-4927-bfa2-5dbae06c0b0b |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C |
SMILES (Isomeric) | C[C@@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O |
InChI | InChI=1S/C47H78O17/c1-41(2)14-15-46-21-59-47(27(46)16-41)13-9-26-43(5)11-10-29(42(3,4)25(43)8-12-44(26,6)45(47,7)17-28(46)50)63-40-37(64-39-36(57)34(55)31(52)23(19-49)61-39)32(53)24(20-58-40)62-38-35(56)33(54)30(51)22(18-48)60-38/h22-40,48-57H,8-21H2,1-7H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,43-,44-,45+,46-,47+/m1/s1 |
InChI Key | ICXFYZHWRHUXGN-KCVQMLOISA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H78O17 |
Molecular Weight | 915.10 g/mol |
Exact Mass | 914.52390102 g/mol |
Topological Polar Surface Area (TPSA) | 267.00 Ų |
XlogP | 2.00 |
There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of (2S,3R,4S,5R,6R)-2-[(3S,4S,5R,6S)-4-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/225a7cc0-8563-11ee-b330-c175430bea26.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 | 94.07% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.96% | 95.93% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.02% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.31% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.74% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.66% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 86.83% | 98.95% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.26% | 92.94% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.12% | 96.21% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.11% | 95.50% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.01% | 92.98% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.07% | 95.17% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.88% | 91.03% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.32% | 97.53% |
CHEMBL233 | P35372 | Mu opioid receptor | 83.29% | 97.93% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.48% | 94.75% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.22% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.20% | 96.61% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.87% | 97.28% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.86% | 100.00% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.57% | 98.99% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.31% | 97.86% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.02% | 92.62% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.80% | 95.38% |
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 |
PubChem | 163020810 |
LOTUS | LTS0023930 |
wikiData | Q105111214 |