(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,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]-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
Internal ID | d0bed422-5f9b-43cc-9e6f-445dfa95679a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,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]-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-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)COC6C(C(C(O6)CO)O)O)O)O)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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)C)O)C)O)C |
InChI | InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(44)37(3,4)34(38)23(17-40(26,39)7)52-36-33(49)31(47)30(46)25(54-36)19-51-35-32(48)29(45)24(18-42)53-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35+,36+,38+,39+,40+,41-/m0/s1 |
InChI Key | CWIVWZBZQHVOQZ-OWYRRLBDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H70O13 |
Molecular Weight | 771.00 g/mol |
Exact Mass | 770.48164228 g/mol |
Topological Polar Surface Area (TPSA) | 219.00 Ų |
XlogP | 2.70 |
There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,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]-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,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]-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/255061f0-8592-11ee-8398-8753ff591c5e.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 | 98.66% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.77% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.87% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.92% | 95.93% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 93.32% | 95.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.85% | 97.79% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.35% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.01% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.57% | 96.09% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.15% | 95.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.14% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.41% | 100.00% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.33% | 100.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.30% | 96.61% |
CHEMBL1977 | P11473 | Vitamin D receptor | 87.09% | 99.43% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.97% | 92.94% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.68% | 94.75% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.62% | 96.90% |
CHEMBL1871 | P10275 | Androgen Receptor | 82.83% | 96.43% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.52% | 97.14% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.18% | 100.00% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.12% | 97.33% |
CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.03% | 92.50% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.02% | 94.73% |
CHEMBL2581 | P07339 | Cathepsin D | 80.37% | 98.95% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.17% | 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 | 163062933 |
LOTUS | LTS0053439 |
wikiData | Q104971300 |