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[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

PubChem CID: 6442291

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Compound Synonyms 137018-32-7, Kaempferol-3-Glucoside-2''-p-coumaroyl, 2''-p-Coumarylastragalin, [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, MEGxp0_000397, CHEBI:192429, DTXSID301101965, (2S,3R,4S,5S,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate, (E)-(2S,3R,4S,5S,6R)-2-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl 3-(4-hydroxyphenyl)acrylate, Q63408870, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[[2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-I(2)-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one
Topological Polar Surface Area 213.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp 3.0
Molecular Formula C30H26O13
Prediction Swissadme 0.0
Inchi Key IKONEAPXVKTZFF-NLGJGAJZSA-N
Fcsp3 0.2
Logs -4.404
Rotatable Bond Count 8.0
Logd 2.233
Compound Name [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 594.137
Formal Charge 0.0
Monoisotopic Mass 594.137
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 594.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -4.913859651162793
Inchi InChI=1S/C30H26O13/c31-13-21-24(37)26(39)29(42-22(36)10-3-14-1-6-16(32)7-2-14)30(41-21)43-28-25(38)23-19(35)11-18(34)12-20(23)40-27(28)15-4-8-17(33)9-5-15/h1-12,21,24,26,29-35,37,39H,13H2/b10-3+/t21-,24-,26+,29-,30+/m1/s1
Smiles C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cycas Armstrongii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ephedra Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fraxinus Insularis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Licaria Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Mammillaria Magnimamma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Munronia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Plectocephalus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Quercus Suber (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Trichilia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Typha Domingensis (Plant) Rel Props:Source_db:cmaup_ingredients
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