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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)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate

PubChem CID: 101204173

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Topological Polar Surface Area 459.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 91.0
Isotope Atom Count 0.0
Molecular Complexity 2320.0
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)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
Prediction Hob 0.0
Molecular Formula C60H69O31+
Prediction Swissadme 0.0
Inchi Key LSCQMHPBMUDNRC-GBFSMSGTSA-O
Fcsp3 0.45
Logs -3.46
Rotatable Bond Count 23.0
Logd 0.865
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)-3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1285.38
Formal Charge 1.0
Monoisotopic Mass 1285.38
Hydrogen Bond Acceptor Count 30.0
Molecular Weight 1286.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 2.0
Esol -4.79781450769231
Inchi InChI=1S/C60H68O31/c1-24-55(91-42(65)14-8-25-5-10-29(11-6-25)84-58-51(74)48(71)45(68)39(89-58)22-81-41(64)13-9-26-7-12-31(63)34(15-26)78-2)50(73)54(77)57(83-24)82-23-40-46(69)49(72)53(76)60(90-40)87-37-20-30-32(85-56(37)27-16-35(79-3)43(66)36(17-27)80-4)18-28(62)19-33(30)86-59-52(75)47(70)44(67)38(21-61)88-59/h5-20,24,38-40,44-55,57-61,67-77H,21-23H2,1-4H3,(H2-,62,63,64,66)/p+1/b14-8+/t24-,38+,39+,40+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,55-,57+,58+,59+,60+/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)OC)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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