MolPort-001-742-461

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

1 Other Ref. Standards

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Also known as: 855-96-9, 3',5-dihydroxy-4',6,7-trimethoxyflavone, Eupatorine, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4h-chromen-4-one, Eupatorin - 94%, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one

Molecular Formula

C₁₈H₁₆O₇

Molecular Weight

344.3 g/mol

InChI Key

KLAOKWJLUQKWIF-UHFFFAOYSA-N

FDA UNII

3J474AV6MY

eupatorin is a natural product found in Eupatorium album, Eupatorium altissimum, and other organisms with data available.

1 2D Structure

MolPort-001-742-461

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one

2.1.2 InChI

InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3

2.1.3 InChI Key

KLAOKWJLUQKWIF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O

2.2 Other Identifiers

2.2.1 UNII

3J474AV6MY

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3',5-dihydroxy-4',6,7-trimethoxyflavone

2.3.2 Depositor-Supplied Synonyms

1. 855-96-9

2. 3',5-dihydroxy-4',6,7-trimethoxyflavone

3. Eupatorine

4. 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4h-chromen-4-one

5. Eupatorin - 94%

6. 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one

7. 5,3'-dihydroxy-6,7,4'-trimethoxyflavone

8. 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4h-1-benzopyran-4-one

9. Flavone, 3',5-dihydroxy-4',6,7-trimethoxy-

10. 6-methoxyluteolin 4',7-dimethyl Ether

11. 4h-1-benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-

12. 3j474av6my

13. Chembl487402

14. Nsc-106402

15. Nsc 106402

16. Unii-3j474av6my

17. Mfcd00016929

18. Kinome_3214

19. Spectrum_001037

20. Specplus_000923

21. Eupatorin [mi]

22. Spectrum2_000456

23. Spectrum4_001833

24. Spectrum5_000625

25. 3',6,7-trimethoxyflavone

26. Kbiogr_002532

27. Kbioss_001517

28. Divk1c_007019

29. Eupatorin, Analytical Standard

30. Schembl555597

31. Spbio_000532

32. Zinc1412

33. Eupatorin, >=97% (hplc)

34. Acon1_001351

35. Kbio1_001963

36. Kbio2_001517

37. Kbio2_004085

38. Kbio2_006653

39. Dtxsid20234704

40. Chebi:136666

41. Hms3262o20

42. Hy-n2374

43. Tox21_500799

44. Bdbm50344054

45. Ccg-38698

46. Lmpk12111239

47. Nsc106402

48. 4h-1-benzopyran-4-one,7-dimethoxy-

49. Akos015856247

50. 6-methoxyluteolin-4'',7-dimethyl Ether

51. Ncgc00180598-01

52. Ncgc00180598-03

53. Ncgc00261484-01

54. Ac-34037

55. As-75882

56. Flavone,5-dihydroxy-4',6,7-trimethoxy-

57. Xe165300

58. Cs-0022554

59. Ft-0614615

60. 3'',5-dihydroxy-4'',6,7-trimethoxy Flavone

61. Q3060386

62. 3'',5-dihydroxy-4'',6,7-trimethoxyflavone

63. 5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₆O₇
Molecular Weight	344.3 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	344.08960285 g/mol
Monoisotopic Mass	344.08960285 g/mol
Topological Polar Surface Area	94.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	520
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1