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Peoniflorin

PubChem CID: 442534

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Compound Synonyms Paeoniflorin, 23180-57-6, Peoniflorin, Paeonia moutan, NSC 178886, UNII-21AIQ4EV64, 21AIQ4EV64, CCRIS 6494, EINECS 245-476-2, Paeoniflorin (>80%), [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate, b-D-Glucopyranoside,(1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, PAEONIFLORIN (USP-RS), PAEONIFLORIN [USP-RS], MFCD00869331, NSC-178886, ((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methyl benzoate, NSC178886, .BETA.-D-GLUCOPYRANOSIDE, (1AR,2S,3AR,5R,5AR,5BS)-5B-((BENZOYLOXY)METHYL)TETRAHYDRO-5-HYDROXY-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL, .beta.-D-Glucopyranoside, (1aR,2S,3aR,5R,5aR,5bS)-5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, Paeoniflorin (Standard), SCHEMBL549033, CHEBI:7889, CHEMBL4303209, DTXSID2042648, HY-N0293R, Paeoniflorin, analytical standard, Paeoniflorin, >=98% (HPLC), YKRGDOXKVOZESV-WRJNSLSBSA-N, GLXC-13167, HMS3884D17, HY-N0293, s2410, AKOS025311455, CCG-269549, MP08290, AS-12193, beta-D-Glucopyranoside, (1aS,2R,3aR,5R,5aR,5bS)-5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, 1ST157242, NS00027374, C09959, AB01566855_01, Q7124104, BRD-K83631119-001-02-1, ((2S,2aR,2a1S,3aR,4R,5aR)-4-Hydroxy-2-methyl-2a-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-1,5-dioxa-2,4-methanocyclobuta[cd]pentalen-2a1-yl)methylbenzoate, .BETA.-D-GLUCOPYRANOSIDE, 5B-((BENZOYLOXY)METHYL)TETRAHYDRO-5-HYDROXY-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL, (1AR-(1A.ALPHA.,2.BETA.,3A.ALPHA.,5.ALPHA.,5A.ALPHA.,5B.ALPHA.))-, [hydroxy-methyl-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]yl]methyl benzoate, 245-476-2, 5b-((Benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-lH-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl-beta-D-glucopyranoside, 9[(Benzoyioxy)methyl]-1-(?-D-glucopyranosyloxy)-4,8-epoxy-6-methyl-7-oxaticyclo[4,3,0,0]nonane, beta-D-GLUCOPYRANOSIDE, (1AR,2S,3AR,5R,5AR,5BS)-5B-((BENZOYLOXY)METHYL)TETRAHYDRO-5-HYDROXY-2-METHYL-2,5-METHANO-1H-3,4-DIOXACYCLOBUTA(CD)PENTALEN-1A(2H)-YL, beta-D-Glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, (1aR-(1a-alpha,2-beta,3a-alpha,5-alpha,5a-alpha,5b-alpha))-, beta-d-Glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, (1aR-(1aalpha,2beta,3aalpha,5alpha,5aalpha,5balpha))-
Topological Polar Surface Area 164.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 34.0
Description A polyphenol metabolite detected in biological fluids [PhenolExplorer]
Isotope Atom Count 0.0
Molecular Complexity 849.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
Prediction Hob 0.0
Xlogp -1.0
Molecular Formula C23H28O11
Prediction Swissadme 0.0
Inchi Key YKRGDOXKVOZESV-WRJNSLSBSA-N
Fcsp3 0.6956521739130435
Logs -3.452
Rotatable Bond Count 7.0
Logd 0.122
Compound Name Peoniflorin
Prediction Hob Swissadme 0.0
Exact Mass 480.163
Formal Charge 0.0
Monoisotopic Mass 480.163
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 480.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -1.8448774352941184
Inchi InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1
Smiles C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Lactiflora (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Bupleurum Rockii (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Paeonia Delavayi (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Paeonia Emodi (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Paeonia Obovata (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Paeonia Officinalis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Paeonia Suffruticosa (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Paeonia Veitchii (Plant) Rel Props:Reference:
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