Seqens is an integrated global leader in pharmaceutical solutions & specialty ingredients & provides custom-made solutions.

Virtual Booth

Contact Supplier

AbbVie CDMO has been working with global companies to develop, manufacture & scale biopharmaceutical products.

ACCESS ALL DATA
Browse all information
CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

2 API Suppliers, 2 Listed Suppliers

2 API Suppliers
2 Listed Suppliers

FINISHED DOSAGE FORMULATIONS

9 FDF Dossiers, 8 Europe, 1 Listed Dossiers

9 FDF Dossiers
8 Europe
1 Listed Dossiers

GLOBAL SALES INFORMATION

8 Finished Drug Prices

globalSalesInformation
8 Finished Drug Prices

REF. STANDARDS & IMPURITIES

4 Others

otherSolutions
4 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: 3569-10-6, (-)-valerenic acid, Valerenicacid, Chebi:9921, 34ndb285pm, (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylacrylic acid

Molecular Formula

C₁₅H₂₂O₂

Molecular Weight

234.33 g/mol

InChI Key

FEBNTWHYQKGEIQ-SUKRRCERSA-N

FDA UNII

34NDB285PM

(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid is a natural product found in Valeriana officinalis and Homo sapiens with data available.

1 2D Structure

Valerenic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

2.1.2 InChI

InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1

2.1.3 InChI Key

FEBNTWHYQKGEIQ-SUKRRCERSA-N

2.1.4 Canonical SMILES

CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O

2.2 Other Identifiers

2.2.1 UNII

34NDB285PM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3569-10-6

2. (-)-valerenic Acid

3. Valerenicacid

4. Chebi:9921

5. 34ndb285pm

6. (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylacrylic Acid

7. (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic Acid

8. (2e)-3-[(4s,7r,7ar)-2,4,5,6,7,7a-hexadydro-3,7-dimethyl-1h-inden-4-yl]-2-methyl-2-propenoic Acid

9. (2e)-3-((4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl)-2-methylacrylic Acid

10. Valerian Dry Extract

11. Dsstox_cid_14089

12. Dsstox_rid_79112

13. Unii-34ndb285pm

14. Dsstox_gsid_34089

15. Schembl403082

16. Schembl403083

17. Chembl1545045

18. Dtxsid8034089

19. Valerenic Acid [usp-rs]

20. Valerenic Acid, Analytical Standard

21. (e)-3-((4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl)-2-methylacrylic Acid

22. Tox21_200313

23. Bdbm50341378

24. Mfcd00075694

25. Zinc15657741

26. Akos024457400

27. Ncgc00091912-01

28. Ncgc00091912-02

29. Ncgc00257867-01

30. 2-propenoic Acid, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1h-inden-4-yl)-2-methyl-, (4s-(4alpha(e),7beta,7aalpha))-

31. Cas-3569-10-6

32. Hy-103524

33. B7254

34. Cs-0028025

35. C09743

36. 569v106

37. Valerenic Acid (constituent Of Valerian) [dsc]

38. Valerenic Acid, Primary Pharmaceutical Reference Standard

39. Valerenic Acid, United States Pharmacopeia (usp) Reference Standard

40. Valerian Standardised Dry Extract, European Pharmacopoeia (ep) Reference Standard

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂O₂
Molecular Weight	234.33 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	234.161979940 g/mol
Monoisotopic Mass	234.161979940 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	390
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1