[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aS,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Internal ID | 8410a9a9-4175-45e3-bcfd-58b111704b79 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aS,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O |
SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
InChI | InChI=1S/C42H68O14/c1-20(2)21-9-14-42(37(52)56-36-34(51)32(49)30(47)24(18-44)54-36)16-15-40(5)22(28(21)42)7-8-26-38(3)12-11-27(39(4,19-45)25(38)10-13-41(26,40)6)55-35-33(50)31(48)29(46)23(17-43)53-35/h21-36,43-51H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,38-,39-,40+,41+,42-/m0/s1 |
InChI Key | ORESVIJUAVPRJL-LKBLMJMESA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H68O14 |
Molecular Weight | 797.00 g/mol |
Exact Mass | 796.46090684 g/mol |
Topological Polar Surface Area (TPSA) | 236.00 Ų |
XlogP | 3.60 |
There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aS,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate 2D Structure of [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aS,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a1247940-86d0-11ee-b7ee-5340f21a95a0.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
CHEMBL233 | P35372 | Mu opioid receptor | 92.30% | 97.93% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.00% | 91.24% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.85% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.67% | 91.11% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.55% | 92.86% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.45% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.88% | 97.25% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.12% | 92.94% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.77% | 83.82% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.21% | 96.38% |
CHEMBL2581 | P07339 | Cathepsin D | 86.16% | 98.95% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.34% | 82.50% |
CHEMBL237 | P41145 | Kappa opioid receptor | 84.93% | 98.10% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.86% | 95.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.59% | 92.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.26% | 96.61% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.04% | 94.33% |
CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.94% | 85.83% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.44% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.29% | 97.36% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.90% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.79% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.98% | 89.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.79% | 97.33% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.54% | 92.62% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.71% | 100.00% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.63% | 96.09% |
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.
Lonicera bournei |
PubChem | 163193131 |
LOTUS | LTS0097045 |
wikiData | Q105197509 |