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Also known as: 521-48-2, Isoxanthohumol(sophora), 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, Chembl492828, 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one, (+/-)-isoxanthohumol

Molecular Formula

C₂₁H₂₂O₅

Molecular Weight

354.4 g/mol

InChI Key

YKGCBLWILMDSAV-UHFFFAOYSA-N

isoxanthohumol(sophora) is a natural product found in Streptomyces, Humulus lupulus, and Sophora flavescens with data available.

1 2D Structure

Isoxanthohumol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

2.1.2 InChI

InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3

2.1.3 InChI Key

YKGCBLWILMDSAV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)CC(O2)C3=CC=C(C=C3)O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 521-48-2

2. Isoxanthohumol(sophora)

3. 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

4. Chembl492828

5. 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one

6. (+/-)-isoxanthohumol

7. Unii-b3bxq4ezd6

8. 5-methylsophoraflavanone B

9. Schembl904557

10. Hy-n2584a

11. Chebi:171798

12. Isoxanthohumol, >=99% (hplc)

13. Isoxanthohumol, Analytical Standard

14. (2s)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

15. Bcp23864

16. Bdbm50252521

17. Lmpk12140553

18. Smp2_000215

19. Ncgc00390429-01

20. 4',7-dihydroxy-5-methoxy-8-prenylflavanone

21. Cs-0064440

22. 4',7-dihydroxy-5-methoxy-8-c-prenylflavanone

23. Q6086616

24. Isoxanthohumol, Primary Pharmaceutical Reference Standard

25. 7-hydroxy-2-(4-hydroxy-phenyl)-5-methoxy-8-(3-methyl-but-2-enyl)-chroman-4-one

26. 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chroman-4-one

27. 4h-1-benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-butenyl)-

28. 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-butenyl)-2,3-dihydro-4h-chromen-4-one #

2.3 Create Date

2005-03-28

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₂O₅
Molecular Weight	354.4 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	354.14672380 g/mol
Monoisotopic Mass	354.14672380 g/mol
Topological Polar Surface Area	76 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	519
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1