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6'-O-beta-D-glucosylgentiopicroside

PubChem CID: 10864232

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Compound Synonyms 6'-O-beta-D-Glucosylgentiopicroside, 115713-06-9, (3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one, 6/'-O-beta-D-Glucosylgentiopicroside, Glucosylgentiopicroside, 6'-O-ss-D-Glucosylgentiopicroside, (3S,4R)-4-ethenyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-4,6-dihydro-3H-pyrano(3,4-c)pyran-8-one, DTXSID001302205, HY-N2100, AKOS037514908, 6a(2)-O-I(2)-D-Glucosylgentiopicroside, AC-34563, DA-49945, MS-29615, PD125516, CS-0018621, 6 inverted exclamation mark -O-, A-D-glucosylgentiopicroside
Topological Polar Surface Area 214.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 875.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (3S,4R)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
Prediction Hob 0.0
Xlogp -3.4
Molecular Formula C22H30O14
Prediction Swissadme 0.0
Inchi Key BERNCPGDRADLCG-KEXDUYRESA-N
Fcsp3 0.6818181818181818
Logs -1.253
Rotatable Bond Count 7.0
Logd -0.715
Compound Name 6'-O-beta-D-glucosylgentiopicroside
Prediction Hob Swissadme 0.0
Exact Mass 518.164
Formal Charge 0.0
Monoisotopic Mass 518.164
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 518.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -0.4694016000000009
Inchi InChI=1S/C22H30O14/c1-2-8-9-3-4-31-19(30)10(9)6-32-20(8)36-22-18(29)16(27)14(25)12(35-22)7-33-21-17(28)15(26)13(24)11(5-23)34-21/h2-3,6,8,11-18,20-29H,1,4-5,7H2/t8-,11-,12-,13-,14-,15+,16+,17-,18-,20+,21-,22+/m1/s1
Smiles C=C[C@H]1[C@@H](OC=C2C1=CCOC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
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