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Chemistry

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Also known as: (-)-maackiain, Inermin, 2035-15-6, Inermine, L-maackiain, (+/-)-maackiain

Molecular Formula

C₁₆H₁₂O₅

Molecular Weight

284.26 g/mol

InChI Key

HUKSJTUUSUGIDC-ZBEGNZNMSA-N

FDA UNII

TF360D25IJ

(-)-maackiain is a natural product found in Cicer chorassanicum, Tephrosia virginiana, and other organisms with data available.

1 2D Structure

(-)-Maackiain

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol

2.1.2 InChI

InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1

2.1.3 InChI Key

HUKSJTUUSUGIDC-ZBEGNZNMSA-N

2.1.4 Canonical SMILES

C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5

2.1.5 Isomeric SMILES

C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5

2.2 Other Identifiers

2.2.1 UNII

TF360D25IJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6a,12a-dihydro-6h-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol

2. Inermin

3. Inermin, (6ar-cis)-isomer

4. Inermin, (6as-cis)-isomer

2.3.2 Depositor-Supplied Synonyms

1. (-)-maackiain

2. Inermin

3. 2035-15-6

4. Inermine

5. L-maackiain

6. (+/-)-maackiain

7. Maackiaine

8. Chebi:99

9. Trifolirhizin Aglycone

10. (-?)?-maackiain

11. (6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol

12. Tf360d25ij

13. 3-hydroxy-8,9-methylenedioxypterocarpan

14. 6h-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-ol, 6a,12a-dihydro-, (6ar-cis)-

15. (6ar,12ar)-3-hydroxy-8,9-methylenedioxypterocarpane

16. (6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-ol

17. St077155

18. Unii-tf360d25ij

19. Chembl334918

20. (-)-maackiain , Hplc Grade

21. (-)-(6ar,12ar)-maackiain

22. Dtxsid40904139

23. Zinc899884

24. Hy-n6051

25. Bdbm50535076

26. Lmpk12070050

27. Mfcd00270457

28. Akos003673403

29. Xm167289

30. Xm167290

31. Cs-0032251

32. D85120

33. 035m156

34. Q-100245

35. Q27105234

36. (6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromen-3-ol

37. (1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-2,4(8),9,13,15,17-hexaen-16-ol

38. (1r,12r)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol

39. 6h-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6ar,12ar)-

40. 6h-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6ar-cis)-

41. 6h-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a.alpha.,12a.alpha.-dihydro-, (-)-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₂O₅
Molecular Weight	284.26 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	284.06847348 g/mol
Monoisotopic Mass	284.06847348 g/mol
Topological Polar Surface Area	57.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	416
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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 Metabolism/Metabolites

Maackiain has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-2-carboxylic acid.

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

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