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ACTIVE PHARMA INGREDIENTS

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HTBA Hesperidin Methylchalcone

Synopsis

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Chemistry

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Also known as: 24292-52-2, Hesperidin methyl chalcone, 4t2gva922x, (e)-1-(4-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one, Hesperidinmethylchalcone, Einecs 246-128-2

Molecular Formula

C₂₉H₃₆O₁₅

Molecular Weight

624.6 g/mol

InChI Key

FDHNLHLOJLLXDH-JIYHLSBYSA-N

FDA UNII

4T2GVA922X

hesperidin methylchalcone is a natural product found in Myrtus communis with data available.

1 2D Structure

Hesperidin Methylchalcone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-hydroxy-6-methoxy-4-[(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]oxyphenyl]prop-2-en-1-one

2.1.2 InChI

InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1

2.1.3 InChI Key

FDHNLHLOJLLXDH-JIYHLSBYSA-N

2.1.4 Canonical SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C=CC4=CC(=C(C=C4)OC)O)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(=C(C(=C3)OC)C(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

4T2GVA922X

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Hesperidin Methyl Chalone

2. Hesperidine Methylchalcone

2.3.2 Depositor-Supplied Synonyms

1. 24292-52-2

2. Hesperidin Methyl Chalcone

3. 4t2gva922x

4. (e)-1-(4-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one

5. Hesperidinmethylchalcone

6. Einecs 246-128-2

7. Unii-4t2gva922x

8. (e)-1-[4-[[6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one

9. Eyeliss

10. Schembl3452314

11. Dtxsid90885262

12. Zinc6920436

13. Stk801860

14. Akos015895097

15. Hesperidin Methyl Chalcone [inci]

16. 1-(4-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one

17. 2-propen-1-one, 1-(4-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-, (2e)-

18. 2-propen-1-one, 1-[4-[[6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl]oxy]-2-hydroxy-6-methoxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-, (2e)-

19. Chalcone, 2',3,4'-trihydroxy-4,6'-dimethoxy-, 4'-(6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside)

20. Hesperidin Methyl Chalcone [vandf]

21. Hesperidin Methyl Chalcone [who-dd]

22. Hy-126382

23. Cs-0103227

24. S6426

25. E78222

26. A817194

27. Q27260452

28. (e)-1-(4-((6-o-(6-deoxy-.alpha.-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-2-propen-1-one

29. (e)-3-(3-hydroxy-4-methoxy-phenyl)-1-[2-hydroxy-6-methoxy-4-[(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-phenyl]prop-2-en-1-one

30. (e)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-(((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)phenyl)prop-2-en-1-one

31. 2-propen-1-one,1-(4-((6-o-(6-deoxy-alfa-l-mannopyranosyl)-.beta.-d-glucopyranosyl)oxy)-2-hydroxy-6-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-, (e)-

32. 3-hydroxy-4-[(2e)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-5-methoxyphenyl 6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranoside

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₆O₁₅
Molecular Weight	624.6 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	10
Exact Mass	624.20542044 g/mol
Monoisotopic Mass	624.20542044 g/mol
Topological Polar Surface Area	234 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	952
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1