(2R,3R,4S,5S,6R)-2-[(3S,3'R,5R,5'S,10S,13S,14S,17S)-4,4-bis(hydroxymethyl)-5'-[(1S)-1-hydroxypropyl]-3',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl]oxy-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Internal ID | e2f9c545-1783-47c8-ab2e-15688eedf187 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[(3S,3'R,5R,5'S,10S,13S,14S,17S)-4,4-bis(hydroxymethyl)-5'-[(1S)-1-hydroxypropyl]-3',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl]oxy-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
SMILES (Canonical) | CCC(C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(CO)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)O)OC1C(C(CO1)(CO)O)O)O)O)O)C)C)C)C)O |
SMILES (Isomeric) | CC[C@@H]([C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)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)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)O)C)C)C)C)O |
InChI | InChI=1S/C56H92O27/c1-6-27(61)30-15-24(2)56(83-30)14-13-52(4)26-7-8-33-51(3,25(26)9-12-53(52,56)5)11-10-34(54(33,20-58)21-59)79-47-41(70)39(68)37(66)32(78-47)19-75-48-43(36(65)29(63)18-74-48)81-49-44(82-50-45(71)55(72,22-60)23-76-50)42(38(67)31(16-57)77-49)80-46-40(69)35(64)28(62)17-73-46/h24,27-50,57-72H,6-23H2,1-5H3/t24-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42+,43-,44-,45+,46+,47+,48+,49+,50+,51-,52+,53+,55-,56+/m1/s1 |
InChI Key | OQUMSYKSMZODIA-OTEMQXDDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C56H92O27 |
Molecular Weight | 1197.30 g/mol |
Exact Mass | 1196.58259765 g/mol |
Topological Polar Surface Area (TPSA) | 425.00 Ų |
XlogP | -4.60 |
There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(3S,3'R,5R,5'S,10S,13S,14S,17S)-4,4-bis(hydroxymethyl)-5'-[(1S)-1-hydroxypropyl]-3',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl]oxy-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 2D Structure of (2R,3R,4S,5S,6R)-2-[(3S,3'R,5R,5'S,10S,13S,14S,17S)-4,4-bis(hydroxymethyl)-5'-[(1S)-1-hydroxypropyl]-3',10,13,14-tetramethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl]oxy-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9b713010-855a-11ee-9cad-ebc6f31c04d2.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 |
---|---|---|---|---|
CHEMBL226 | P30542 | Adenosine A1 receptor | 98.79% | 95.93% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.72% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.84% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.35% | 97.09% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.02% | 92.86% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.68% | 92.88% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.59% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.33% | 98.75% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.15% | 86.92% |
CHEMBL233 | P35372 | Mu opioid receptor | 90.46% | 97.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.96% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.60% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.18% | 91.24% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.18% | 97.14% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.14% | 95.38% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.41% | 97.36% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.27% | 100.00% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.47% | 95.58% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.30% | 96.61% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.74% | 96.90% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.65% | 80.33% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.47% | 95.83% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.00% | 92.32% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.89% | 95.56% |
CHEMBL1871 | P10275 | Androgen Receptor | 82.72% | 96.43% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.72% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.44% | 90.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.85% | 94.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.77% | 95.89% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.67% | 91.03% |
CHEMBL5747 | Q92793 | CREB-binding protein | 81.64% | 95.12% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.42% | 95.71% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.71% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.68% | 92.94% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.13% | 97.47% |
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.
Leopoldia comosa |
PubChem | 13917727 |
LOTUS | LTS0208227 |
wikiData | Q105197229 |