NP-MRD: Showing NP-Card for (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid (NP0187739)

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Record Information

Version

2.0

Created at

2022-09-04 03:57:42 UTC

Updated at

2022-09-04 03:57:42 UTC

NP-MRD ID

NP0187739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Valerenic acid, also known as valerenate, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (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 found in Valeriana officinalis. (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid was first documented in 1985 (PMID: 17340394). Valerenic acid is a very weakly acidic compound (based on its pKa) (PMID: 18095218) (PMID: 11817170) (PMID: 18164718) (PMID: 18602406).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
   -0.1262    1.8498    2.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7692    1.4817    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    0.4149    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.7104    0.2969 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6683   -0.3982   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -0.2937    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -0.4741    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    0.0153   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    0.1349   -0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878    0.1939   -2.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -2.0366   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -1.9988   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -0.8781   -1.1067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8676   -1.1203    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    0.3988   -1.1057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1558    1.6326   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    2.2960    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    2.0847    1.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.9919    2.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029    2.7180    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.7630    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -0.2536   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -1.5362    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213    0.1189    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -0.1363    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    1.1419   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -2.6794   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -2.5524    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.8730   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652   -2.9432   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -0.9721   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.7742    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923   -0.7048    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -2.2222    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    0.3673   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    1.4591   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    2.2908   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    3.3417   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    2.3885    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8 10  1  0
  8  9  2  0
  5  4  1  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  3 15  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
  4 21  1  1
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  6
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  6
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
M  END

  Mrv1572004221603552D          

 21 22  0  0  1  0            999 V2000
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.7604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  1  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  6  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 13 21  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0187739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C)C(O)=O)[C@]1([H])CC[C@@]([H])(C)[C@@]2([H])CCC(C)=C12

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
FEBNTWHYQKGEIQ-SUKRRCERSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.955001179399066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.5963824719999993

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.055677709266168

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
70.04899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.924   9.003   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.591   9.003   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0       3.590   6.693   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.590   0.533   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       6.258   5.153   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.924   2.843   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    6    9                                                       
CONECT    5    7   10                                                       
CONECT    6    4   12                                                       
CONECT    7    5   13                                                       
CONECT    8   11   12   18                                                  
CONECT    9    1    4   13   19                                             
CONECT   10    2    5   14                                                  
CONECT   11    3    8   15                                                  
CONECT   12    6    8   14   20                                             
CONECT   13    7    9   14   21                                             
CONECT   14   10   12   13                                                  
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Value	Source
(-)-Valerenic acid	ChEBI
(2E)-3-[(4S,7R,7AR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid	ChEBI
(-)-Valerenate	Generator
(2E)-3-[(4S,7R,7AR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylate	Generator
Valerenate	Generator
(e)-3-[(4S,7R,7Ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate	Generator
Valerenic acid	MeSH

Chemical Formula

C₁₅H₂₂O₂

Average Mass

234.3390 Da

Monoisotopic Mass

234.16198 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C)C(O)=O)[C@]1([H])CC[C@@]([H])(C)[C@@]2([H])CCC(C)=C12

InChI Identifier

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

InChI Key

FEBNTWHYQKGEIQ-SUKRRCERSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Valeriana officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:9921 )
sesquiterpenoid (CHEBI:9921 )
carbobicyclic compound (CHEBI:9921 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.15	ALOGPS
logP	3.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	5.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.05 m³·mol⁻¹	ChemAxon
Polarizability	26.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00003197

Chemspider ID

Not Available

KEGG Compound ID

C09743

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Valerenic_acid

METLIN ID

Not Available

PubChem Compound

6440940

PDB ID

Not Available

ChEBI ID

9921

Good Scents ID

Not Available

References

General References

Trauner G, Khom S, Baburin I, Benedek B, Hering S, Kopp B: Modulation of GABAA receptors by valerian extracts is related to the content of valerenic acid. Planta Med. 2008 Jan;74(1):19-24. doi: 10.1055/s-2007-993761. Epub 2007 Dec 19. [PubMed:18095218 ]
Shohet D, Wills RB, Stuart DL: Valepotriates and valerenic acids in commercial preparations of valerian available in Australia. Pharmazie. 2001 Nov;56(11):860-3. [PubMed:11817170 ]
Hendriks H, Bos R, Woerdenbag HJ, Koster AS: Central nervous depressant activity of valerenic Acid in the mouse. Planta Med. 1985 Feb;51(1):28-31. doi: 10.1055/s-2007-969384. [PubMed:17340394 ]
Safaralie A, Fatemi S, Sefidkon F: Essential oil composition of Valeriana officinalis L. roots cultivated in Iran. Comparative analysis between supercritical CO2 extraction and hydrodistillation. J Chromatogr A. 2008 Feb 8;1180(1-2):159-64. doi: 10.1016/j.chroma.2007.12.011. Epub 2007 Dec 14. [PubMed:18164718 ]
Benke D, Barberis A, Kopp S, Altmann KH, Schubiger M, Vogt KE, Rudolph U, Mohler H: GABA A receptors as in vivo substrate for the anxiolytic action of valerenic acid, a major constituent of valerian root extracts. Neuropharmacology. 2009 Jan;56(1):174-81. doi: 10.1016/j.neuropharm.2008.06.013. Epub 2008 Jun 17. [PubMed:18602406 ]
LOTUS database [Link]

Showing NP-Card for (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid (NP0187739)

MOL for NP0187739 ((2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid)

3D MOL for NP0187739 ((2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid)

3D SDF for NP0187739 ((2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid)

3D-SDF for NP0187739 ((2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid)

PDB for NP0187739 ((2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid)

3D PDB for NP0187739 ((2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid)

SMILES for NP0187739 ((2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid)

INCHI for NP0187739 ((2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid)

Structure for NP0187739 ((2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid)

3D Structure for NP0187739 ((2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid)