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MolPort-002-215-881

MolPort-002-215-881

Synopsis, Chemistry

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3 API Suppliers, 2 JDMF, 1 Listed Suppliers

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Also known as: 35212-22-7, Osten, 7-isopropoxyisoflavone, Osteofix, Yambolap, Iprosten

Molecular Formula

C₁₈H₁₆O₃

Molecular Weight

280.3 g/mol

InChI Key

SFBODOKJTYAUCM-UHFFFAOYSA-N

FDA UNII

80BJ7WN25Z

1 2D Structure

MolPort-002-215-881

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-phenyl-7-propan-2-yloxychromen-4-one

2.1.2 InChI

InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3

2.1.3 InChI Key

SFBODOKJTYAUCM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

80BJ7WN25Z

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7-isopropoxyisoflavone

2. Fl-113

3. Osteoquine

4. Quinogin

5. Yambolap

2.3.2 Depositor-Supplied Synonyms

1. 35212-22-7

2. Osten

3. 7-isopropoxyisoflavone

4. Osteofix

5. Yambolap

6. Iprosten

7. Ipriflavonum

8. Ipriflavona

9. Osteoquine

10. Ostivone

11. 7-isopropoxy-3-phenyl-4h-1-benzopyran-4-one

12. 3-phenyl-7-propan-2-yloxychromen-4-one

13. 7-isopropoxy-3-phenyl-4h-chromen-4-one

14. Ipriflavone [inn:jan]

15. Osten (tn)

16. Ipriflavone (osteofix)

17. Osteochin

18. Tc 80

19. 7-(1-methylethoxy)-3-phenyl-4h-1-benzopyran-4-one

20. Fl 113

21. Fl-113

22. Mls000069470

23. 3-phenyl-7-(propan-2-yloxy)-4h-chromen-4-one

24. Smr000059060

25. 4h-1-benzopyran-4-one, 7-(1-methylethoxy)-3-phenyl-

26. 80bj7wn25z

27. Chebi:31719

28. Nsc-755888

29. Ncgc00024094-04

30. Quinogin

31. Dsstox_cid_20679

32. Dsstox_rid_79537

33. Dsstox_gsid_40679

34. Iprivone

35. Ipriflavonum [inn-latin]

36. Ipriflavona [inn-spanish]

37. Cas-35212-22-7

38. Ccris 1920

39. Brn 4754346

40. Unii-80bj7wn25z

41. Ipriflavon

42. (ipriflavone)

43. Ipriflavone, Inn

44. 7-isoproxyisoflavone

45. Mfcd00221719

46. 7-isopropoxy-isoflavone

47. 7-isopropyloxy-isoflavone

48. Ipriflavone (jan/inn)

49. Ipriflavone [mi]

50. Opera_id_1176

51. Ipriflavone [inn]

52. Ipriflavone [jan]

53. Ipriflavone (jp17/inn)

54. Ipriflavone [vandf]

55. Cambridge Id 6663564

56. Cid_3747

57. Ipriflavone [mart.]

58. Oprea1_106310

59. Oprea1_275552

60. Ipriflavone [who-dd]

61. Mls000759494

62. Mls001146879

63. Mls001424060

64. Mls006011644

65. Schembl111472

66. 7-isopropoxy-3-phenyl-chromone

67. Chembl165790

68. Zinc4016

69. Ipriflavone, Analytical Standard

70. Dtxsid5040679

71. Bdbm43662

72. Sfbodokjtyaucm-uhfffaoysa-

73. Fl113

74. Hms2051j15

75. Hms2234m05

76. Hms3371e17

77. Hms3393j15

78. Hms3656k19

79. Hms3715d04

80. Tc-80

81. Tn-39

82. Amy25650

83. Hy-n0094

84. Tox21_111532

85. Tox21_113172

86. S2422

87. Stl512460

88. Akos003627375

89. Tox21_111532_1

90. Tox21_113172_1

91. Ac-8130

92. Ccg-100963

93. Cs-6395

94. Db13618

95. Nc00213

96. Nsc 755888

97. Ncgc00018139-01

98. Ncgc00018139-02

99. Ncgc00018139-03

100. Ncgc00018139-04

101. Ncgc00018139-05

102. Ncgc00018139-07

103. Ncgc00018139-08

104. As-12306

105. 3-phenyl-7-propan-2-yloxy-chromen-4-one

106. Db-048754

107. Ft-0621442

108. I0669

109. Sw197593-2

110. 3-phenyl-7-propan-2-yloxy-1-benzopyran-4-one

111. D01338

112. D70301

113. Ab00384280-21

114. 212i227

115. A822650

116. Sr-01000000042

117. 7-isopropoxy-3-phenyl-4h-1-benzopyran-4-one 97%

118. Q1097778

119. Sr-01000000042-2

120. 7-isopropoxy-3-phenyl-4h-1-benzopyran-4-one, 97%

121. F0196-0909

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₆O₃
Molecular Weight	280.3 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	280.109944368 g/mol
Monoisotopic Mass	280.109944368 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	407
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

4 Pharmacology and Biochemistry

4.1 ATC Code

M - Musculo-skeletal system

M05 - Drugs for treatment of bone diseases

M05B - Drugs affecting bone structure and mineralization

M05BX - Other drugs affecting bone structure and mineralization

M05BX01 - Ipriflavone

4.2 Metabolism/Metabolites

Ipriflavone has known human metabolites that include 3-Phenyl-7-(1-methyl-2-hydroxyethoxy)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3-(4-hydroxyphenyl)-7-(1-methylethoxy)-, and 7-Hydroxyisoflavone.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560