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ACTIVE PHARMA INGREDIENTS

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Also known as: Methylhesperidin, 11013-97-1, (2s)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one, Chebi:81056, K324u7386b, Dsstox_cid_841

Molecular Formula

C₂₉H₃₆O₁₅

Molecular Weight

624.6 g/mol

InChI Key

GUMSHIGGVOJLBP-SLRPQMTOSA-N

FDA UNII

K324U7386B

methyl hesperidin is a natural product found in Plantago depressa with data available.

1 2D Structure

Methyl Hesperidin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

2.1.2 InChI

InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1

2.1.3 InChI Key

GUMSHIGGVOJLBP-SLRPQMTOSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

K324U7386B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Methylhesperidin

2.3.2 Depositor-Supplied Synonyms

1. Methylhesperidin

2. 11013-97-1

3. (2s)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

4. Chebi:81056

5. K324u7386b

6. Dsstox_cid_841

7. Dsstox_rid_75821

8. Dsstox_gsid_20841

9. Methyl Hesperidine

10. Cas-11013-97-1

11. Ccris 4278

12. Mfcd01741310

13. Unii-k324u7386b

14. Chembl3184988

15. Dtxsid7020841

16. Methyl Hesperidin [inci]

17. Methyl Hesperidin [who-dd]

18. Tox21_202328

19. Tox21_302739

20. Zinc79216850

21. Akos015960520

22. Ncgc00249210-01

23. Ncgc00256545-01

24. Ncgc00259877-01

25. Ac-11572

26. C17393

27. A802151

28. Q27155011

29. (2s)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2h-1-benzopyran-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

30. (2s)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one;methyl-hesperidin

31. (2s)-2-[3,4-bis(methyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

32. (s)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-((((2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyltetrahydro-2h-pyran-2-yl)oxy)methyl)tetrahydro-2h-pyran-2-yl)oxy)chroman-4-one

33. 28034-80-2

34. 4h-1-benzopyran-4-one, 7-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, Monomethyl Ether, (2s)-

35. 4h-1-benzopyran-4-one, 7-((6-o-(6deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3,4-dimethoxyphenyl)-, (2s)-

36. 4h-1-benzopyran-4-one, 7-((6-o-(6deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, Monomethyl Ether, (2s)-

2.4 Create Date

2005-11-20

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₆O₁₅
Molecular Weight	624.6 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	8
Exact Mass	624.20542044 g/mol
Monoisotopic Mass	624.20542044 g/mol
Topological Polar Surface Area	223 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	956
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1