(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one
Internal ID | cda51dab-829b-4dc3-b030-a3d7b128c412 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one |
SMILES (Canonical) | CCC(=O)C1CC(C2(O1)CC(=O)C3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(CO9)(CO)O)O)O)O)O)C)C)C)C |
SMILES (Isomeric) | CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC(=O)[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[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@H]9[C@@H]([C@](CO9)(CO)O)O)O)O)O)C)C)C)C |
InChI | InChI=1S/C51H80O23/c1-7-25(55)27-14-22(2)51(74-27)15-31(57)49(6)24-8-9-30-46(3,23(24)10-13-48(49,51)5)12-11-32(47(30,4)19-53)71-42-38(63)36(61)35(60)29(70-42)18-67-43-39(33(58)26(56)17-66-43)72-44-40(37(62)34(59)28(16-52)69-44)73-45-41(64)50(65,20-54)21-68-45/h22,26-30,32-45,52-54,56,58-65H,7-21H2,1-6H3/t22-,26+,27+,28-,29-,30-,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48+,49-,50-,51+/m1/s1 |
InChI Key | CMCAALWJSWZRIK-KSSWUUOGSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C51H80O23 |
Molecular Weight | 1061.20 g/mol |
Exact Mass | 1060.50903879 g/mol |
Topological Polar Surface Area (TPSA) | 360.00 Ų |
XlogP | -3.30 |
There are no found synonyms. |
![2D Structure of (3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one 2D Structure of (3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/2175a5f0-8572-11ee-9cac-bf8a45390449.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 | 97.63% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.21% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.35% | 97.09% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.89% | 86.92% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.19% | 95.93% |
CHEMBL220 | P22303 | Acetylcholinesterase | 91.47% | 94.45% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.47% | 91.24% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.91% | 92.94% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.12% | 95.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.69% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.63% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.46% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.91% | 95.38% |
CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.54% | 96.90% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.45% | 96.61% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.21% | 91.19% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.67% | 99.23% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.61% | 92.62% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.59% | 89.00% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.52% | 97.05% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.47% | 94.75% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.41% | 90.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.65% | 94.45% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.56% | 91.07% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.18% | 92.88% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.50% | 98.75% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.32% | 96.09% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.32% | 92.50% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.09% | 83.57% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.70% | 96.77% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.50% | 82.50% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.49% | 95.71% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.42% | 96.43% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.34% | 93.04% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.83% | 100.00% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 80.72% | 96.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.26% | 82.69% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.11% | 95.83% |
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.
Bellevalia paradoxa |
Leopoldia comosa |
PubChem | 44559607 |
LOTUS | LTS0112320 |
wikiData | Q104964305 |