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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]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

PubChem CID: 102317072

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Topological Polar Surface Area 490.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 91.0
Isotope Atom Count 0.0
Molecular Complexity 2350.0
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]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Molecular Formula C59H67O32+
Prediction Swissadme 0.0
Inchi Key ABHQAJURQQRCCE-ROUNSZIUSA-O
Fcsp3 0.4406779661016949
Logs -3.248
Rotatable Bond Count 22.0
Logd 0.484
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]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1287.36
Formal Charge 1.0
Monoisotopic Mass 1287.36
Hydrogen Bond Acceptor Count 31.0
Molecular Weight 1288.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 2.0
Esol -4.447640907692313
Inchi InChI=1S/C59H66O32/c1-22-54(91-41(66)11-7-24-5-9-31(30(64)13-24)85-57-51(76)47(72)44(69)38(89-57)20-81-40(65)10-6-23-4-8-28(62)29(63)12-23)49(74)53(78)56(83-22)82-21-39-45(70)48(73)52(77)59(90-39)87-36-18-27-32(84-55(36)25-14-34(79-2)42(67)35(15-25)80-3)16-26(61)17-33(27)86-58-50(75)46(71)43(68)37(19-60)88-58/h4-18,22,37-39,43-54,56-60,68-78H,19-21H2,1-3H3,(H4-,61,62,63,64,65,67)/p+1/b11-7+/t22-,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)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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