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Also known as: 6807-83-6, (-)-maackiain-3-o-glucoside, Chebi:9714, Trifolrhizin, (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-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-3,4,5-triol, (-)-maackiain 3-o-glucoside

Molecular Formula

C₂₂H₂₂O₁₀

Molecular Weight

446.4 g/mol

InChI Key

VGSYCWGXBYZLLE-QEEQPWONSA-N

trifolirhizin is a natural product found in Sophora alopecuroides, Ononis arvensis, and other organisms with data available.

1 2D Structure

MolPort-001-742-236

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-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-3,4,5-triol

2.1.2 InChI

InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1

2.1.3 InChI Key

VGSYCWGXBYZLLE-QEEQPWONSA-N

2.1.4 Canonical SMILES

C1C2C(C3=C(O1)C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6

2.1.5 Isomeric SMILES

C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC5=CC6=C(C=C25)OCO6

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6807-83-6

2. (-)-maackiain-3-o-glucoside

3. Chebi:9714

4. Trifolrhizin

5. (2r,3s,4s,5r,6s)-2-(hydroxymethyl)-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-3,4,5-triol

6. (-)-maackiain 3-o-glucoside

7. Sophojaponicin B2

8. Chembl454878

9. Mfcd00238700

10. N1959

11. Acon1_002295

12. Dtxsid70987516

13. Hy-n0616

14. Zinc4098749

15. S9425

16. Akos030632879

17. Ccg-269193

18. Ncgc00169980-01

19. Ncgc00169980-03

20. Trifolirhizin, >=95% (lc/ms-elsd)

21. Beta-d-glucopyranoside, 6a,12a-dihydro-6h-(1,3)dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-3-yl, (6ar-cis)-

22. Trifolirhizin;(-)-maackiain-3-o-glucoside

23. Cs-0009612

24. 807t836

25. Q-100766

26. Brd-k43094903-001-01-3

27. Q27108480

28. (2s,3r,4s,5s,6r)-2-(((6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[4',5':5,6]benzofuro[3,2-c]chromen-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol

29. Ncgc00169980-03_c22h22o10_beta-d-glucopyranoside, (6ar,12ar)-6a,12a-dihydro-6h-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-yl

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₂O₁₀
Molecular Weight	446.4 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	446.12129689 g/mol
Monoisotopic Mass	446.12129689 g/mol
Topological Polar Surface Area	136 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	679
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1