(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 3257a32f-c2a4-4eb9-bc04-9783deae4924 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(C)(CCC=C(C)C)O)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O |
InChI | InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28+,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 |
InChI Key | AGBCLJAHARWNLA-QPYFEALBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H72O13 |
Molecular Weight | 785.00 g/mol |
Exact Mass | 784.49729235 g/mol |
Topological Polar Surface Area (TPSA) | 219.00 Ų |
XlogP | 3.20 |
There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/56403060-8561-11ee-b422-b94c188fd25b.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL1287622 | Q9Y468 | Lethal(3)malignant brain tumor-like protein 1 |
100 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.84% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.29% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.24% | 95.93% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.12% | 95.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.11% | 97.36% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.49% | 95.58% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.13% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.82% | 92.94% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.18% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.92% | 94.75% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.53% | 100.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.00% | 96.09% |
CHEMBL1977 | P11473 | Vitamin D receptor | 87.86% | 99.43% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.37% | 95.50% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.62% | 97.79% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.35% | 96.61% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.82% | 97.33% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.80% | 100.00% |
CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 82.96% | 92.86% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.15% | 96.90% |
CHEMBL2581 | P07339 | Cathepsin D | 82.00% | 98.95% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.70% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.24% | 94.45% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.22% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.69% | 100.00% |
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 ginseng |
PubChem | 134688426 |
LOTUS | LTS0074075 |
wikiData | Q104911678 |