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CID 11765904

PubChem CID: 11765904

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Compound Synonyms Brandioside, 133393-81-4, [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, HY-N3020, AKOS040760304, FB73868, FS-7151, CS-0022986
Topological Polar Surface Area 310.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 57.0
Isotope Atom Count 0.0
Molecular Complexity 1320.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp -1.0
Molecular Formula C37H48O20
Prediction Swissadme 0.0
Inchi Key RIHCCESRYIALPG-LQTIFAKJSA-N
Fcsp3 0.5675675675675675
Logs -2.653
Rotatable Bond Count 15.0
Logd -0.002
Compound Name CID 11765904
Prediction Hob Swissadme 0.0
Exact Mass 812.274
Formal Charge 0.0
Monoisotopic Mass 812.274
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 812.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 1.0
Esol -3.4023696736842144
Inchi InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+/t15-,16-,24+,26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Brandisia Hancei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Piper Hancei (Plant) Rel Props:Reference:
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  • 10. Outgoing r'ship FOUND_IN to/from Salvia Castanea (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Salvia Cilicica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Salvia Clevelandii (Plant) Rel Props:Reference:
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  • 38. Outgoing r'ship FOUND_IN to/from Salvia Mirzayanii (Plant) Rel Props:Reference:
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  • 44. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:
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  • 47. Outgoing r'ship FOUND_IN to/from Salvia Palaestina (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Salvia Parryi (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Salvia Patens (Plant) Rel Props:Reference:
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  • 51. Outgoing r'ship FOUND_IN to/from Salvia Plebeia (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Salvia Polystachya (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Salvia Pratensis (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Salvia Prionitis (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Salvia Przewalskii (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Salvia Przewalskll (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Salvia Roborowskii (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Salvia Scalarea (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Salvia Sclarea (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Salvia Sessei (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Salvia Sinica (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Salvia Spinosa (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Salvia Splendens (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Salvia Spp (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Salvia Staminea (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Salvia Syriaca (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Salvia Tomentosa (Plant) Rel Props:Reference:
  • 68. Outgoing r'ship FOUND_IN to/from Salvia Trijuga (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Salvia Urolepis (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Salvia Verbenaca (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Salvia Virgata (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Salvia Viridis (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Salvia Wiedemannii (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Salvia Xalapensis (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Salvia Yosgadensis (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Salvia Yunnanensis (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Swartzia Madagascariensis (Plant) Rel Props:Reference:
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