(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(E,4S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-methoxybut-2-en-2-yl]-3,12-dihydroxy-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-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | f8371586-5227-4b49-8ad3-775378d7ce32 |
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)-17-[(E,4S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-methoxybut-2-en-2-yl]-3,12-dihydroxy-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-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC(=CC(C1C(O1)(C)C)OC)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C |
SMILES (Isomeric) | C/C(=C\[C@@H]([C@H]1C(O1)(C)C)OC)/[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C |
InChI | InChI=1S/C37H62O10/c1-18(14-21(44-9)31-34(4,5)47-31)19-10-13-36(7)26(19)20(39)15-24-35(6)12-11-25(40)33(2,3)30(35)22(16-37(24,36)8)45-32-29(43)28(42)27(41)23(17-38)46-32/h14,19-32,38-43H,10-13,15-17H2,1-9H3/b18-14+/t19-,20-,21+,22+,23-,24-,25+,26+,27-,28+,29-,30+,31+,32-,35-,36-,37-/m1/s1 |
InChI Key | UWWGFPDRXDYTKI-FSNJYKGBSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C37H62O10 |
Molecular Weight | 666.90 g/mol |
Exact Mass | 666.43429817 g/mol |
Topological Polar Surface Area (TPSA) | 162.00 Ų |
XlogP | 3.70 |
There are no found synonyms. |
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 | 97.90% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.51% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.43% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.89% | 94.45% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.82% | 95.89% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.53% | 95.93% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.80% | 95.50% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.36% | 92.86% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.76% | 85.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.30% | 95.58% |
CHEMBL3837 | P07711 | Cathepsin L | 85.28% | 96.61% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.71% | 96.21% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 83.73% | 97.79% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.65% | 93.10% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.24% | 82.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.11% | 86.33% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.07% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.33% | 97.14% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.32% | 95.38% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.89% | 100.00% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.53% | 97.47% |
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 | 122182123 |
LOTUS | LTS0204142 |
wikiData | Q105280586 |