MolPort-001-741-473

Synopsis, Chemistry

ANALYTICAL SOLUTION(s)

2 Other Ref. Standards

2 Other Ref. Standards

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Also known as: Picroside ii, 6-vanilloylcatalpol, Ampicoside, 39012-20-9, Xx0pfp9rvi, 1961245-47-5

Molecular Formula

C₂₃H₂₈O₁₃

Molecular Weight

512.5 g/mol

InChI Key

AKNILCMFRRDTEY-NUGKWEEESA-N

FDA UNII

XX0PFP9RVI

(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl 4-hydroxy-3-methoxybenzoate is a natural product found in Veronica pulvinaris, Veronica thomsonii, and other organisms with data available.

1 2D Structure

MolPort-001-741-473

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate

2.1.2 InChI

InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1

2.1.3 InChI Key

AKNILCMFRRDTEY-NUGKWEEESA-N

2.1.4 Canonical SMILES

COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O

2.1.5 Isomeric SMILES

COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

XX0PFP9RVI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Picroside Ii

2.3.2 Depositor-Supplied Synonyms

1. Picroside Ii

2. 6-vanilloylcatalpol

3. Ampicoside

4. 39012-20-9

5. Xx0pfp9rvi

6. 1961245-47-5

7. (1as,1bs,2s,5ar,6s,6as)-1a-(hydroxymethyl)-2-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate

8. Amphicoside Ii

9. [(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate

10. [2-(hydroxymethyl)-10-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate

11. Beta-d-glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1as-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-

12. Einecs 254-247-6

13. Unii-xx0pfp9rvi

14. Chembl510404

15. Megxp0_001244

16. Acon1_001520

17. Dtxsid30904845

18. Hy-n0408

19. Zinc8382348

20. S3765

21. Akos037514782

22. Ccg-269786

23. Ncgc00180420-01

24. Ncgc00180420-03

25. Ncgc00180420-04

26. Cs-0008940

27. Q-100453

28. Brd-k40184968-001-01-7

29. (1as,1bs,2s,5ar,6s,6as)-1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl .beta.-d-glucopyranoside

30. (1as,1bs,2s,5ar,6s,6as)-1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl Beta-d-glucopyranoside

31. .beta.-d-glucopyranoside, (1as,1bs,2s,5ar,6s,6as)-1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl

32. .beta.-d-glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1as-(1a.alpha.,1b.beta.,2.beta.,5a.beta.,6.beta.,6a.alpha.))-

33. Beta-d-glucopyranoside, (1as,1bs,2s,5ar,6s,6as)-1a,1b,2,5a,6,6a-hexahydro-6-((4-hydroxy-3-methoxybenzoyl)oxy)-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl

34. Ncgc00180420-03_c23h28o13_(1as,1bs,2s,5ar,6s,6as)-2-(beta-d-glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 4-hydroxy-3-methoxybenzoate

2.4 Create Date

2006-11-10

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₈O₁₃
Molecular Weight	512.5 g/mol
XLogP3	-1.4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	8
Exact Mass	512.15299094 g/mol
Monoisotopic Mass	512.15299094 g/mol
Topological Polar Surface Area	197 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	839
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