NP-MRD: Showing NP-Card for Junicedric acid (NP0137567)

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Record Information

Version

2.0

Created at

2022-05-30 16:56:26 UTC

Updated at

2022-05-30 16:56:26 UTC

NP-MRD ID

NP0137567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Junicedric acid

Description

Dihydroagathic acid, also known as dihydroagathate or junicedric acid, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Junicedric acid is found in Brickellia glomerata, Brickellia lemmonii, Cladonia rangiferina, Copaifera paupera, Cryptomeria japonica, Cupressus sempervirens, Dicranopteris linearis, Juniperus formosana, Pinus ponderosa, Pinus sylvestris and Pinus yunnanensis. Dihydroagathic acid is a weakly acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
    0.7229   -0.4694   -3.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -0.8966   -2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916   -1.6408   -2.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -0.6495   -1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.5429   -0.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1819    0.1901    0.0631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3132    0.2671   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -0.5391    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    0.0342    2.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -1.8282    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    1.5913    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    1.9209    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    1.4294   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587   -0.0349   -0.0754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4137   -0.4677    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -0.7986   -0.8698 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7680   -0.7322   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.3373   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    0.1416    0.0363 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5922   -1.2224   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    0.3086    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800    1.6084    1.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    2.5202    1.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217    1.8970    3.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2440   -0.7115   -4.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    0.0939   -3.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -1.8000   -3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -2.5328   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -1.1290   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860    0.3314   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -1.6065   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -0.6804   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508    0.9831   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    0.7326   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636   -2.3553    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    1.8692    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    2.2657   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    3.0205    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228    1.4975    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    1.8783   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287    1.9342    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -1.5133    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    0.1743    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -0.5346    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -1.8948   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -1.7031   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919   -0.7604    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    0.0825   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    1.3639   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    0.9011   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986   -1.2174   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831   -2.0384    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -1.3292   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    0.2492    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.5459    2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    2.5515    3.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 14  1  0
 14 15  1  1
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  6  1  0
  6  7  1  0
  6  8  1  1
  8 10  1  0
  8  9  2  0
 19 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 14 16  1  0
  6  5  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 19 50  1  6
 18 48  1  0
 18 49  1  0
 17 46  1  0
 17 47  1  0
 16 45  1  1
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  1
 15 42  1  0
 15 43  1  0
 15 44  1  0
 13 40  1  0
 13 41  1  0
 12 38  1  0
 12 39  1  0
 11 36  1  0
 11 37  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
 10 35  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END


  Mrv0541 04121517332D          

 24 25  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367    1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485    0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
HPQKNJHVWUWAOR-UHFFFAOYSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.19741980871061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.717111918333334

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.151751822230676

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.532217855771867

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
92.81169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.541   0.054   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.818   1.306   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.095   2.666   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.357   1.252   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
Dihydroagathate	Generator
Labda-8(17)-ene-15,19-dioic acid	MeSH
Diterpene 8(17)-labden-15,19-dioic acid	MeSH
Junicedric acid	MeSH
5-(4-Carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate	Generator
Junicedrate	Generator

Chemical Formula

C₂₀H₃₂O₄

Average Mass

336.4720 Da

Monoisotopic Mass

336.23006 Da

IUPAC Name

5-(4-carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

Traditional Name

5-(4-carboxy-3-methylbutyl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)

InChI Key

HPQKNJHVWUWAOR-UHFFFAOYSA-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
Brickellia glomerata	LOTUS Database	35616633
Brickellia lemmonii	LOTUS Database	35616633
Cladonia rangiferina	LOTUS Database	35616633
Copaifera paupera	LOTUS Database	35616633
Cryptomeria japonica	LOTUS Database	35616633
Cupressus sempervirens	LOTUS Database	35616633
Dicranopteris linearis	LOTUS Database	35616633
Juniperus formosana	LOTUS Database	35616633
Pinus ponderosa	LOTUS Database	35616633
Pinus sylvestris	LOTUS Database	35616633
Pinus yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Carbocyclic fatty acid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	4.14	ALOGPS
logP	4.72	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	92.81 m³·mol⁻¹	ChemAxon
Polarizability	38.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

578152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Junicedric acid (NP0137567)

MOL for NP0137567 (Junicedric acid)

3D MOL for NP0137567 (Junicedric acid)

3D SDF for NP0137567 (Junicedric acid)

3D-SDF for NP0137567 (Junicedric acid)

PDB for NP0137567 (Junicedric acid)

3D PDB for NP0137567 (Junicedric acid)

SMILES for NP0137567 (Junicedric acid)

INCHI for NP0137567 (Junicedric acid)

Structure for NP0137567 (Junicedric acid)

3D Structure for NP0137567 (Junicedric acid)