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[(2R,3S,4S,5R,6S)-6-[4-[(E)-3-[(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]oxy-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

PubChem CID: 101204174

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Topological Polar Surface Area 449.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 89.0
Isotope Atom Count 0.0
Molecular Complexity 2260.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name [(2R,3S,4S,5R,6S)-6-[4-[(E)-3-[(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]oxy-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Molecular Formula C59H67O30+
Prediction Swissadme 0.0
Inchi Key OYEOLLSDEVGRBN-YWDMUGNASA-O
Fcsp3 0.4406779661016949
Logs -3.547
Rotatable Bond Count 22.0
Logd 0.918
Compound Name [(2R,3S,4S,5R,6S)-6-[4-[(E)-3-[(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]oxy-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1255.37
Formal Charge 1.0
Monoisotopic Mass 1255.37
Hydrogen Bond Acceptor Count 29.0
Molecular Weight 1256.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 2.0
Esol -4.701669988764049
Inchi InChI=1S/C59H66O30/c1-24-54(89-41(64)15-9-26-6-12-30(13-7-26)82-57-50(73)47(70)44(67)38(87-57)22-79-40(63)14-8-25-4-10-28(61)11-5-25)49(72)53(76)56(81-24)80-23-39-45(68)48(71)52(75)59(88-39)85-36-20-31-32(83-55(36)27-16-34(77-2)42(65)35(17-27)78-3)18-29(62)19-33(31)84-58-51(74)46(69)43(66)37(21-60)86-58/h4-20,24,37-39,43-54,56-60,66-76H,21-23H2,1-3H3,(H2-,61,62,63,65)/p+1/b15-9+/t24-,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
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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