(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one
Internal ID | d919b751-fcd5-4654-894f-a8852be3ce06 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one |
SMILES (Canonical) | CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC26CCC1(OC6=O)C)C)C)(C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C |
SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@@]26CC[C@@]1(OC6=O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C |
InChI | InChI=1S/C41H66O12/c1-20-27-21-8-9-25-37(4)12-11-26(51-34-32(28(44)22(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33)36(2,3)24(37)10-13-39(25,6)38(21,5)14-16-41(27)17-15-40(20,7)53-35(41)48/h20-34,42-47H,8-19H2,1-7H3/t20-,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32+,33-,34-,37-,38+,39+,40-,41+/m0/s1 |
InChI Key | GQIGTWDQVFHWNU-YEMHOYETSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C41H66O12 |
Molecular Weight | 751.00 g/mol |
Exact Mass | 750.45542754 g/mol |
Topological Polar Surface Area (TPSA) | 185.00 Ų |
XlogP | 4.50 |
There are no found synonyms. |
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 | 95.45% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.81% | 96.61% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.26% | 97.25% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.21% | 94.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.38% | 96.77% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.18% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.81% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.23% | 100.00% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.27% | 92.88% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.76% | 86.33% |
CHEMBL233 | P35372 | Mu opioid receptor | 84.40% | 97.93% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.93% | 94.45% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.77% | 91.24% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.72% | 97.14% |
CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.61% | 97.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.29% | 95.93% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.19% | 96.21% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.60% | 95.56% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.25% | 92.94% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.12% | 95.71% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.84% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.37% | 92.50% |
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.
Caulophyllum thalictroides |
PubChem | 44179655 |
LOTUS | LTS0206904 |
wikiData | Q105015399 |