DRL offers a portfolio of products & services, including APIs, CMO services, generics, biosimilars & differentiated formulations.

Contact Supplier

Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

REF. STANDARDS & IMPURITIES

1 USP , 3 Others

otherSolutions
1 USP
3 Others

Synopsis

ACTIVE PHARMA INGREDIENTS

API Suppliers

USDMF

CEP/COS

JDMF

EU WC

KDMF

NDC API

VMF

Listed Suppliers

API REF. PRICE (USD/KG)

$ 0

MARKET PLACE

API

FDF

0INTERMEDIATES

FINISHED DOSAGE FORMULATIONS

FDF Dossiers

FDA Orange Book

Europe

Canada

Australia

South Africa

Listed Dossiers

0 DRUGS IN DEVELOPMENT

DRUG PRODUCT COMPOSITIONS

REF. STANDARDS OR IMPURITIES

EDQM

USP

Others

PATENTS & EXCLUSIVITIES

US Patents

US Exclusivities

Health Canada Patents

DIGITAL CONTENT

Data Compilation #PharmaFlow

Stock Recap #PipelineProspector

Weekly News Recap #Phispers

News #PharmaBuzz

GLOBAL SALES INFORMATION

US Medicaid (USD)

Annual Reports (USD Million)

Finished Drug Prices

0RELATED EXCIPIENT COMPANIES

0EXCIPIENTS BY APPLICATIONS

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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