(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | 4a6d5cf5-1a09-48fb-a0b6-848e5e853809 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)O)C)O)C |
SMILES (Isomeric) | CC(=CCC[C@@](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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C)O)C |
InChI | InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-37-34(32(50)30(48)25(19-44)54-37)56-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/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 | XIRZPICFRDZXPF-ZCHNTGFUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H72O14 |
Molecular Weight | 801.00 g/mol |
Exact Mass | 800.49220697 g/mol |
Topological Polar Surface Area (TPSA) | 239.00 Ų |
XlogP | 2.70 |
There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/06987ac0-85e3-11ee-91d8-4329bba99a4e.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 | 98.14% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.13% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.05% | 97.09% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.88% | 95.58% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.70% | 95.93% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.57% | 95.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.68% | 95.89% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.67% | 96.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 90.53% | 97.79% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.14% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.45% | 92.94% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.17% | 100.00% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.93% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.42% | 96.61% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.04% | 97.36% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.28% | 95.50% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.24% | 94.75% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.11% | 97.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.79% | 94.45% |
CHEMBL1977 | P11473 | Vitamin D receptor | 84.59% | 99.43% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.63% | 92.62% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.62% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.06% | 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 | 162852325 |
LOTUS | LTS0058931 |
wikiData | Q105328712 |