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Gentirigeoside E

PubChem CID: 44422968

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Compound Synonyms GENTIRIGEOSIDE E, (2S,4S,5S)-2-((3S,5R,8R,9R,10R,13R,14R,17S)-3-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid, (2S,4S,5S)-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid, CHEMBL267683
Topological Polar Surface Area 266.0
Hydrogen Bond Donor Count 10.0
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
Uniprot Id n.a.
Iupac Name (2S,4S,5S)-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp 2.3
Molecular Formula C42H70O16
Prediction Swissadme 0.0
Inchi Key VRJXPIOFTJEYMJ-BQFHCAHQSA-N
Fcsp3 0.9761904761904762
Logs -2.854
Rotatable Bond Count 8.0
Logd 2.848
Compound Name Gentirigeoside E
Prediction Hob Swissadme 0.0
Exact Mass 830.466
Formal Charge 0.0
Monoisotopic Mass 830.466
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 831.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 0.0
Esol -5.906937200000005
Inchi InChI=1S/C42H70O16/c1-37(2)24-11-15-41(7)25(9-8-19-20(10-14-40(19,41)6)42(36(52)53)16-21(45)33(51)38(3,4)58-42)39(24,5)13-12-26(37)56-35-32(30(49)28(47)23(18-44)55-35)57-34-31(50)29(48)27(46)22(17-43)54-34/h19-35,43-51H,8-18H2,1-7H3,(H,52,53)/t19-,20+,21+,22-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,39+,40-,41-,42+/m1/s1
Smiles C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[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)C)[C@@]7(C[C@@H]([C@@H](C(O7)(C)C)O)O)C(=O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0