(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol
| Internal ID | 29829aa3-4125-4801-b838-0602a68420d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)OC6C(C(C(CO6)O)O)O)O)C)O)C)C |
| SMILES (Isomeric) | CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)O)C)C |
| InChI | InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)22-12-15-40(7)29(22)23(43)16-27-39(6)14-13-28(45)38(4,5)35(39)25(17-41(27,40)8)51-37-33(49)34(31(47)26(18-42)52-37)53-36-32(48)30(46)24(44)19-50-36/h10,22-37,42-49H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25+,26-,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,39-,40-,41-/m1/s1 |
| InChI Key | AZCCJXYHOHKAIO-FOAPWNTHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H68O12 |
| Molecular Weight | 753.00 g/mol |
| Exact Mass | 752.47107760 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 4.20 |
| AKOS040760598 |
| CS-0034277 |
![2D Structure of (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/3c376200-866d-11ee-8ecc-7dbdd201516c.jpg "2D Structure of (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol")
| 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 | 99.11% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.43% | 95.58% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.98% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.78% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.19% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.86% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.98% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.32% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.53% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.09% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.80% | 92.94% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 87.12% | 92.86% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.71% | 91.24% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.69% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.38% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.19% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.82% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.36% | 96.77% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.99% | 95.83% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.55% | 90.24% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.55% | 100.00% |
| CHEMBL3589 | P55263 | Adenosine kinase | 81.37% | 98.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.35% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.09% | 94.33% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.95% | 97.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.81% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.81% | 82.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.61% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.55% | 92.62% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.30% | 91.83% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.22% | 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.
| Panax notoginseng |
| PubChem | 102072430 |
| LOTUS | LTS0258789 |
| wikiData | Q104921602 |