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[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate

PubChem CID: 102317073

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Topological Polar Surface Area 470.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 90.0
Isotope Atom Count 0.0
Molecular Complexity 2300.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate
Prediction Hob 0.0
Molecular Formula C59H67O31+
Prediction Swissadme 0.0
Inchi Key NSQMDSRNPIHQIW-XXRYQKCBSA-O
Fcsp3 0.4406779661016949
Logs -3.36
Rotatable Bond Count 22.0
Logd 0.647
Compound Name [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1271.37
Formal Charge 1.0
Monoisotopic Mass 1271.37
Hydrogen Bond Acceptor Count 30.0
Molecular Weight 1272.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 2.0
Esol -4.5714770222222265
Inchi InChI=1S/C59H66O31/c1-23-54(90-41(65)13-7-24-4-9-28(10-5-24)83-57-50(74)47(71)44(68)38(88-57)21-80-40(64)12-8-25-6-11-30(62)31(63)14-25)49(73)53(77)56(82-23)81-22-39-45(69)48(72)52(76)59(89-39)86-36-19-29-32(84-55(36)26-15-34(78-2)42(66)35(16-26)79-3)17-27(61)18-33(29)85-58-51(75)46(70)43(67)37(20-60)87-58/h4-19,23,37-39,43-54,56-60,67-77H,20-22H2,1-3H3,(H3-,61,62,63,64,66)/p+1/b13-7+/t23-,37+,38+,39+,43+,44+,45+,46-,47-,48-,49-,50+,51+,52+,53+,54-,56+,57+,58+,59+/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)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C=CC9=CC(=C(C=C9)O)O)O)O)O
Nring 9.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients
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