(3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione
Internal ID | 2d90a71e-210e-41e3-bb73-5dabf92776b0 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione |
SMILES (Canonical) | CC1CC(=O)OC12CC(=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)OC9C(C(C(CO9)O)O)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C |
SMILES (Isomeric) | C[C@H]1CC(=O)O[C@@]12CC(=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[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O[C@H]1[C@H]([C@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C)O)O)O)O)O)O)C)C)C |
InChI | InChI=1S/C59H92O31/c1-21-13-33(66)90-59(21)14-31(65)58(6)24-7-8-30-55(3,23(24)9-12-57(58,59)5)11-10-32(56(30,4)20-62)85-50-44(77)41(74)38(71)29(84-50)19-80-52-46(35(68)25(63)17-78-52)88-54-48(89-49-43(76)40(73)34(67)22(2)81-49)45(39(72)28(16-61)83-54)86-53-47(36(69)26(64)18-79-53)87-51-42(75)37(70)27(15-60)82-51/h21-22,25-30,32,34-54,60-64,67-77H,7-20H2,1-6H3/t21-,22+,25-,26+,27+,28-,29-,30+,32+,34-,35-,36-,37-,38+,39-,40+,41-,42-,43+,44+,45+,46-,47+,48-,49+,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-/m0/s1 |
InChI Key | SJOMZGAEXUNLKA-NGCCQZIFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C59H92O31 |
Molecular Weight | 1297.30 g/mol |
Exact Mass | 1296.5622561 g/mol |
Topological Polar Surface Area (TPSA) | 478.00 Ų |
XlogP | -6.30 |
There are no found synonyms. |
![2D Structure of (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione 2D Structure of (3R,4S,4'S,5R,10S,13R,14R,17S)-3-[(2R,3R,4S,5S,6S)-6-[[(2S,3S,4S,5S)-3-[(2R,3S,4R,5S,6S)-4-[(2S,3R,4S,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/67ac36a0-847d-11ee-8d92-6925926fe4c8.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 | 98.33% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.83% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.41% | 97.09% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.93% | 97.05% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.40% | 86.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.02% | 86.92% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.77% | 91.24% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 89.44% | 91.49% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.88% | 93.04% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.83% | 95.83% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.84% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.48% | 94.00% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.33% | 92.88% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.84% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.77% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.59% | 92.94% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.18% | 95.71% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.86% | 89.05% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.81% | 94.75% |
CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 83.52% | 98.00% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.07% | 95.38% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.93% | 92.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.61% | 89.00% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.38% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 81.94% | 95.93% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.71% | 97.36% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.13% | 99.23% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.21% | 91.07% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.18% | 95.50% |
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.
Bellevalia paradoxa |
PubChem | 162937297 |
LOTUS | LTS0094634 |
wikiData | Q105254457 |