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Chemistry

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Also known as: 11027-63-7, Buddlejoside a, (-)-buddlejoside a, Agnoside, Jb24q0ot9g, [(1s,4ar,5s,7as)-5-hydroxy-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

Molecular Formula

C₂₂H₂₆O₁₁

Molecular Weight

466.4 g/mol

InChI Key

GLACGTLACKLUJX-QNAXTHAFSA-N

FDA UNII

JB24Q0OT9G

agnuside is a natural product found in Crescentia cujete, Vitex peduncularis, and other organisms with data available.

1 2D Structure

Agnuside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

2.1.2 InChI

InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1

2.1.3 InChI Key

GLACGTLACKLUJX-QNAXTHAFSA-N

2.1.4 Canonical SMILES

C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O

2.1.5 Isomeric SMILES

C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

2.2 Other Identifiers

2.2.1 UNII

JB24Q0OT9G

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 11027-63-7

2. Buddlejoside A

3. (-)-buddlejoside A

4. Agnoside

5. Jb24q0ot9g

6. [(1s,4ar,5s,7as)-5-hydroxy-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

7. Unii-jb24q0ot9g

8. Agnusid

9. Chasteberry Oil

10. Vitex Negundo Oil

11. Agnuside [usp-rs]

12. Schembl382107

13. Chebi:2515

14. Chembl483223

15. Megxp0_000767

16. Acon1_000039

17. Dtxsid10149191

18. ((1s,4ar,5s,7as)-5-hydroxy-1-(((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl)methyl 4-hydroxybenzoate

19. Hy-n2518

20. Zinc4098330

21. Mfcd00210471

22. Akos015896848

23. Ncgc00168851-01

24. Ncgc00168851-03

25. As-79164

26. Cs-0022789

27. C09765

28. Brd-k25132901-001-01-5

29. Q16826128

30. .beta.-d-glucopyranoside, (1s,4ar,5s,7as)-1,4a,5,7a-tetrahydro-5-hydroxy-7-(((4-hydroxybenzoyl)oxy)methyl)cyclopenta(c)pyran-1-yl

31. .beta.-d-glucopyranoside, 1,4a,5,7a-tetrahydro-5-hydroxy-7-(((4-hydroxybenzoyl)oxy)methyl)cyclopenta(c)pyran-1-yl, (1.alpha.,4a.alpha.,5.alpha.,7a.alpha.)-

32. [(1s,4ar,5s,7as)-1-(beta-d-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

33. [(1s,4ar,5s,7as)-5-hydroxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

34. Ncgc00168851-03_c22h26o11_[(1s,4ar,5s,7as)-1-(beta-d-glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₆O₁₁
Molecular Weight	466.4 g/mol
XLogP3	-1.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	466.14751164 g/mol
Monoisotopic Mass	466.14751164 g/mol
Topological Polar Surface Area	175 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	747
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1