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Chemistry

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Also known as: 520-12-7, Pectolinaringenin, 5,7-dihydroxy-4',6-dimethoxyflavone, 4'-methylcapillarisin, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4-benzopyrone, 5,7-dihydroxy-6,4'-dimethoxyflavone

Molecular Formula

C₁₇H₁₄O₆

Molecular Weight

314.29 g/mol

InChI Key

GPQLHGCIAUEJQK-UHFFFAOYSA-N

FDA UNII

4U3UZ1K35N

pectolinarigenin is a natural product found in Eupatorium cannabinum, Chromolaena odorata, and other organisms with data available.

1 2D Structure

Pectolinarigenin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one

2.1.2 InChI

InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3

2.1.3 InChI Key

GPQLHGCIAUEJQK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O

2.2 Other Identifiers

2.2.1 UNII

4U3UZ1K35N

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 520-12-7

2. Pectolinaringenin

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

4. 4'-methylcapillarisin

5. 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4-benzopyrone

6. 5,7-dihydroxy-6,4'-dimethoxyflavone

7. 6-methoxyacacetin

8. Nsc-106403

9. 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one

10. Chembl78010

11. Flavone, 5,7-dihydroxy-4',6-dimethoxy-

12. 4u3uz1k35n

13. Chebi:81336

14. 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4h-chromen-4-one

15. 4h-1-benzopyran-4-one, 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-

16. 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4h-1-benzopyran-4-one

17. Unii-4u3uz1k35n

18. Einecs 208-286-0

19. Nsc 106403

20. St077090

21. 6,4'-dimethoxyscutellarein

22. 6-methoxy-4'-methylapigenin

23. Oprea1_140721

24. Pectolinarigenin [mi]

25. Mls001049045

26. Schembl243686

27. Acon1_001597

28. Cid_5320438

29. Dtxsid20199960

30. Scutellarein 6,4'-dimethyl Ether

31. Scutellarein-6,4'-dimethyl Ether

32. Hms2270f07

33. Hy-n0493

34. Zinc5733553

35. Bdbm50064896

36. Lmpk12111164

37. Mfcd00017444

38. Nsc106403

39. S3255

40. Stl564459

41. Akos002140587

42. Flavone,7-dihydroxy-4',6-dimethoxy-

43. Ncgc00180341-01

44. Ac-34438

45. As-70342

46. Smr000387018

47. Cs-0009009

48. Ft-0686674

49. Ft-0698520

50. N2148

51. A14706

52. C17784

53. A871098

54. Q-100955

55. Q15425293

56. 4,5-dihydroxy-6-methoxy-2-(4-methoxy-phenyl)-chromen-7-one

57. 5,7-dihydroxy-6-methoxy-2-(4-methoxy-phenyl)-chromen-4-one

58. 4h-1-benzopyran-4-one,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-

59. 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4h-chromen-4-one #

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₄O₆
Molecular Weight	314.29 g/mol
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	314.07903816 g/mol
Monoisotopic Mass	314.07903816 g/mol
Topological Polar Surface Area	85.2 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	468
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