Ginsenoside R2
PubChem CID: 44593678
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ginsenoside R2, ((2R,3S,4S,5R,6R)-6-(((3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-((2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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)-3,4-dihydroxy-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)methyl acetate, [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate, Vina-Ginsenoside R2, CHEMBL448234 |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C43H72O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URPKGNJHPFKECW-MCQXXECASA-N |
| Fcsp3 | 0.9767441860465116 |
| Logs | -3.375 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.429 |
| Compound Name | Ginsenoside R2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 828.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 828.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 829.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.305810800000003 |
| Inchi | InChI=1S/C43H72O15/c1-20(44)53-19-25-31(49)32(50)34(57-36-33(51)30(48)23(46)18-54-36)37(56-25)55-24-17-42(8)26(40(6)13-11-27(47)38(2,3)35(24)40)16-22(45)29-21(10-14-41(29,42)7)43(9)15-12-28(58-43)39(4,5)52/h21-37,45-52H,10-19H2,1-9H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37+,40+,41+,42+,43-/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@@]3([C@H](C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@@]5(CC[C@H](O5)C(C)(C)O)C)C)O)[C@@]6([C@@H]2C([C@H](CC6)O)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all