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Chemistry

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Also known as: 4-methylumbelliferone, 90-33-5, 7-hydroxy-4-methylcoumarin, 7-hydroxy-4-methyl-2h-chromen-2-one, Imecromone, Beta-methylumbelliferone

Molecular Formula

C₁₀H₈O₃

Molecular Weight

176.17 g/mol

InChI Key

HSHNITRMYYLLCV-UHFFFAOYSA-N

FDA UNII

3T5NG4Q468

A coumarin derivative possessing properties as a spasmolytic, choleretic and light-protective agent. It is also used in ANALYTICAL CHEMISTRY TECHNIQUES for the determination of NITRIC ACID.

1 2D Structure

Hymecromone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-hydroxy-4-methylchromen-2-one

2.1.2 InChI

InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

2.1.3 InChI Key

HSHNITRMYYLLCV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)O

2.2 Other Identifiers

2.2.1 UNII

3T5NG4Q468

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4 Methylumbelliferone

2. 4-methylumbelliferone

3. 7 Hydroxy 4 Methyl Coumarin

4. 7-hydroxy-4-methyl-coumarin

5. Cholestil

6. Imecromone

7. Mendiaxon

8. Methylumbelliferone

9. Resocyanine

2.3.2 Depositor-Supplied Synonyms

1. 4-methylumbelliferone

2. 90-33-5

3. 7-hydroxy-4-methylcoumarin

4. 7-hydroxy-4-methyl-2h-chromen-2-one

5. Imecromone

6. Beta-methylumbelliferone

7. Cantabiline

8. Cholestil

9. Mendiaxon

10. 4-methyl-7-hydroxycoumarin

11. Bilcolic

12. Bilicante

13. Cantabilin

14. 4-mu

15. Coumarin 4

16. Cholonerton

17. Hymecromon

18. Crodimon

19. Eurogale

20. Medilla

21. Cumarote-c

22. Omega 127

23. Pilot 447

24. 2h-1-benzopyran-2-one, 7-hydroxy-4-methyl-

25. 4-methylumbelliferon

26. Himecromona

27. Hymecromonum

28. 7-hydroxy-4-methyl-2h-1-benzopyran-2-one

29. Nsc 9408

30. Nsc 19026

31. 7-hydroxy-4-methyl-2-oxo-2h-1-benzopyran

32. 7-hydroxy-4-methylchromen-2-one

33. Lm 94

34. Coumarin, 7-hydroxy-4-methyl-

35. Lm-94

36. 7-hydroxy-4-methyl-chromen-2-one

37. Mfcd00006866

38. 7-hydroxy-4-methyl-coumarin

39. 2h-1-benzopyran, 7-hydroxy-4-methyl-2-oxo-

40. 2h-1-benzopyren-2-one, 7-hydroxy-4-methyl-

41. 7-hydroxy-4-methyl-2-oxo-3-chromene

42. 4-methylumbelliferone (4-mu)

43. Nsc9408

44. Nsc-9408

45. Nsc19026

46. Nsc-19026

47. .beta.-methylumbelliferone

48. 7-hydroxy-4-methyl Coumarin

49. 4-methyl-7-hydroxy-coumarin

50. Chembl12208

51. Resocyanine

52. 2h-1-benzopyran-2-one,7-hydroxy-4-methyl-

53. Chebi:17224

54. 3t5ng4q468

55. Cas-90-33-5

56. Ncgc00016345-01

57. Dsstox_cid_5670

58. Dsstox_rid_77877

59. Dsstox_gsid_25670

60. Imecromone [dcit]

61. Methylumbelliferone, Beta

62. Wln: T66 Bovj E1 Iq

63. Cholspasmin

64. Hymechrome

65. Hymecromonum [inn-latin]

66. Himecromona [inn-spanish]

67. Smr000471886

68. 4-methylumbelliferon [czech]

69. 4 Methylumbelliferone

70. Ccris 5926

71. Einecs 201-986-7

72. Brn 0142217

73. Himecol

74. Unii-3t5ng4q468

75. Ai3-08085

76. Biliton H

77. Hymecromohe,(s)

78. Cantabiline (tn)

79. 4mu

80. Hymecromone [usan:inn:ban:jan]

81. Zz1

82. A-methylumbelliferone

83. 4-methyl Umbelliferone

84. 4-methyl-umbelliferone

85. Coumarin Derivative, 3b

86. Hymecromone [mi]

87. Maybridge1_002078

88. Prestwick0_000901

89. Prestwick1_000901

90. Prestwick2_000901

91. Prestwick3_000901

92. Hymecromone [inn]

93. Hymecromone [jan]

94. Umbelliferone, 4-methyl-

95. Hymecromone [usan]

96. 7-hydroxy-4-methlcoumarin

97. Methylumbelliferone, .beta.

98. 4-methyl-7-hydroxy-cumarin

99. 7-hydroxy-4-methyl-coumari

100. Hymecromone [mart.]

101. Schembl24150

102. Bspbio_000742

103. Hymecromone [who-dd]

104. 5-18-01-00439 (beilstein Handbook Reference)

105. 7-hydroxy-4-methyl Coumarine

106. Mls001074671

107. Mls004491718

108. 4-methyl-7-hydroxyl Coumarin

109. Spbio_002941

110. 4-methylumbelliferone - 4-mu

111. Ambz0098

112. Bpbio1_000818

113. Megxp0_001898

114. 7-hydroxy-4-methyl-2-coumarin

115. 4-methylumbelliferone, >=98%

116. Dtxsid8025670

117. Acon1_002401

118. Cid_5280567

119. Hms547g10

120. Hymecromone (jp17/usan/inn)

121. Zinc58121

122. 7-hydroxy-4-methyl-2-chromenone

123. Hms1570f04

124. Hms2097f04

125. Hms2267l19

126. Hms3264e04

127. Hms3655l16

128. Hms3714f04

129. Hymecromone [ep Monograph]

130. Pharmakon1600-01506174

131. Bcp06770

132. Hy-n0187

133. Tox21_110385

134. Tox21_300915

135. Bbl000531

136. Bdbm50022178

137. Ccg-47894

138. Nsc760397

139. S2256

140. Stk364326

141. 7-hydroxy-4-methyl-2h-2-chromenone

142. Akos000119370

143. Tox21_110385_1

144. 2-hydroxy-4-methyl-7h-chromen-7-one

145. Am85958

146. Cs-7560

147. Db07118

148. Nsc-760397

149. Ncgc00016345-02

150. Ncgc00016345-03

151. Ncgc00016345-04

152. Ncgc00016345-05

153. Ncgc00016345-08

154. Ncgc00016345-09

155. Ncgc00169880-01

156. Ncgc00169880-02

157. Ncgc00257522-01

158. 7-hydroxy-4-methyl-2h-chromen-2-one #

159. 79566-13-5

160. Ac-22306

161. As-13247

162. Nci60_042099

163. Sy017941

164. Db-029370

165. 2-hydroxy-4-methyl-7h-1-benzopyran-7-one

166. Ab00443536

167. Ft-0602257

168. Ft-0658701

169. Ft-0660634

170. M0453

171. Sw197287-3

172. C03081

173. D00170

174. D70647

175. M-5410

176. 7-hydroxy-4-methylcoumarin

177. 4-methylumbelliferone

178. Ab00443536_08

179. A843515

180. Q904431

181. Sr-01000637483

182. Sr-01000637483-1

183. Sr-01000637483-3

184. Brd-k46424862-001-02-6

185. Brd-k46424862-001-04-2

186. F0849-0318

187. F1918-0038

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₈O₃
Molecular Weight	176.17 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	176.047344113 g/mol
Monoisotopic Mass	176.047344113 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	257
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 MeSH Pharmacological Classification

Indicators and Reagents

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant and Hackh's Chemical Dictionary, 5th ed, p301, p499) (See all compounds classified as Indicators and Reagents.)

4.2 ATC Code

A - Alimentary tract and metabolism

A05 - Bile and liver therapy

A05A - Bile therapy

A05AX - Other drugs for bile therapy

A05AX02 - Hymecromone

4.3 Metabolism/Metabolites

4-Methylumbelliferone has known human metabolites that include 4-Methylumbelliferone O-glucuronide.

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

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