ginsenoside Rg3   

GtoPdb Ligand ID: 7658

Synonyms: (20S)-ginsenoside Rg3
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 9
Rotatable bonds 10
Topological polar surface area 218.99
Molecular weight 784.5
XLogP 5.32
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Canonical SMILES OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(CCC=C(C)C)(O)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
Isomeric SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1
InChI Key RWXIFXNRCLMQCD-JBVRGBGGSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-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]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
(20S)-ginsenoside Rg3
Database Links
CAS Registry No. 14197-60-5 (source: Scifinder)
ChEBI CHEBI:67991
ChEMBL Ligand CHEMBL398412
GtoPdb PubChem SID 223365993
PubChem CID 9918693
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