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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 531-95-3, (s)-3-(4-hydroxyphenyl)chroman-7-ol, (s)-equol, (-)-(s)-equol, S-equol, (-)-equol

Molecular Formula

C₁₅H₁₄O₃

Molecular Weight

242.27 g/mol

InChI Key

ADFCQWZHKCXPAJ-GFCCVEGCSA-N

FDA UNII

2T6D2HPX7Q

A non-steroidal ESTROGEN generated when soybean products are metabolized by certain bacteria in the intestines.

1 2D Structure

S-Equol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol

2.1.2 InChI

InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

2.1.3 InChI Key

ADFCQWZHKCXPAJ-GFCCVEGCSA-N

2.1.4 Canonical SMILES

C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O

2.1.5 Isomeric SMILES

C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O

2.2 Other Identifiers

2.2.1 UNII

2T6D2HPX7Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (+-)-isomer Of Equol

2. 3' Hydroxy Equol

3. 3'-hydroxy-equol

4. 4' Methoxy 7 Isoflavanol

5. 4' O Methyl Equol

6. 4'-methoxy-7-isoflavanol

7. 4'-o-methyl Equol

8. 6' Hydroxy Equol

9. 6'-hydroxy-equol

10. Equol, 4'-o-methyl

2.3.2 Depositor-Supplied Synonyms

1. 531-95-3

2. (s)-3-(4-hydroxyphenyl)chroman-7-ol

3. (s)-equol

4. (-)-(s)-equol

5. S-equol

6. (-)-equol

7. 4',7-dihydroxyisoflavan

8. (s)-3,4-dihydro-3-(4-hydroxyphenyl)-2h-1-benzopyran-7-ol

9. 4',7-isoflavandiol

10. 2h-1-benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3s)-

11. 2t6d2hpx7q

12. Chembl198877

13. (3s)-3-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-7-ol

14. Chebi:34741

15. (s)-(-)-4',7-isoflavandiol

16. (3s)-3-(4-hydroxyphenyl)chroman-7-ol

17. (3s)-3,4-dihydro-3-(4-hydroxyphenyl)-2h-1-benzopyran-7-ol

18. Ccris 9222

19. 7,4'-isoflavandiol

20. Einecs 208-522-2

21. Equol, (-)-

22. Unii-2t6d2hpx7q

23. Aus-131

24. (?)-equol

25. (3s)-equol

26. Equol [inci]

27. Equol (s)-form

28. Equol [mi]

29. Se 5oh

30. Schembl43647

31. Bidd:er0148

32. Equol, (s)-

33. Dtxsid0022309

34. (3s)-3-(4-hydroxyphenyl)-3,4-dihydro-2h-chromen-7-ol

35. Aus 131

36. 3,4-dihydro-3-(4-hydroxyphenyl)-(s)-2h-1-benzopyran-7-ol

37. S-equol, >=97% (hplc)

38. Zinc388661

39. Act03253

40. Bcp13598

41. Ex-a1354

42. Bdbm50410528

43. Mfcd00200962

44. S2450

45. Akos016842347

46. Ccg-266891

47. Cs-7937

48. Db11674

49. (3s)-3-(4-hydroxyphenyl)-7-chromanol

50. Ncgc00386208-01

51. Ac-34078

52. As-71147

53. (s) -3- (4-hydroxyphenyl) Chroman-7-ol

54. Hy-100583

55. Sw219593-1

56. F17393

57. 531d953

58. A829437

59. Q5384747

2.4 Create Date

2005-07-09

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₄O₃
Molecular Weight	242.27 g/mol
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	49.7
Heavy Atom Count	18
Formal Charge	0
Complexity	273
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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

Phytoestrogens

Compounds derived from plants, primarily ISOFLAVONES that mimic or modulate endogenous estrogens, usually by binding to ESTROGEN RECEPTORS. (See all compounds classified as Phytoestrogens.)

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