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Eupatolin

PubChem CID: 5317290

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Compound Synonyms Eupatolin, 29725-50-6, eupatolitin 3-O-rhamnoside, RE3LW4CY9C, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, 2-(3,4-Dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, 4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-, 4H-1-Benzopyran-4-one, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-, UNII-RE3LW4CY9C, CHEMBL4635075, CHEBI:192422, HY-N10988, DA-63326, CS-0638112, Eupatolitin, 3-(6-deoxy-alpha-L-mannopyranoside), Q5409926, EUPATOLITIN, 3-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSIDE), 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-2-(3,4-DIHYDROXYPHENYL)-5-HYDROXY-6,7-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE, 3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one
Topological Polar Surface Area 185.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 35.0
Isotope Atom Count 0.0
Molecular Complexity 803.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp 1.2
Molecular Formula C23H24O12
Prediction Swissadme 0.0
Inchi Key NVZCGVLCUJLTSA-BOCAMIPNSA-N
Fcsp3 0.3478260869565217
Logs -2.597
Rotatable Bond Count 5.0
Logd 1.018
Compound Name Eupatolin
Prediction Hob Swissadme 0.0
Exact Mass 492.127
Formal Charge 0.0
Monoisotopic Mass 492.127
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 492.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.2667703142857154
Inchi InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/t8-,15-,18+,19+,23-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)OC)OC)C4=CC(=C(C=C4)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aphanamixis Polystachya (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Callicarpa Bodinieri (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Corydalis Flabellata (Plant) Rel Props:Source_db:npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Manilkara Hexandra (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Phaulopsis Imbricata (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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