NP-MRD: Showing NP-Card for Scoparic acid A (NP0066481)

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Record Information

Version

2.0

Created at

2022-04-28 10:44:49 UTC

Updated at

2022-04-28 10:44:49 UTC

NP-MRD ID

NP0066481

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scoparic acid A

Description

Scoparic acid A, also known as scoparate a, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Scoparic acid A is found in Scoparia dulcis L. . Scoparic acid A was first documented in 1987 (PMID: 3435994). Based on a literature review a small amount of articles have been published on scoparic acid A (PMID: 21881299) (PMID: 33583331) (PMID: 27594892) (PMID: 1294695).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212442D          

 32 34  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    1.4289   -0.0000    0.0000 C   0  0  1  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   -0.0000    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  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -2.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -3.0781    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  7 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
  5 28  1  1  0  0  0
  3 29  1  1  0  0  0
  3 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
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   -4.1015    1.2876   -2.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.6725    0.9915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5430   -1.9335    1.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6091   -2.1935    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -1.6682    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -1.6607    2.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -1.4184    3.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -3.0954    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -3.1237    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -1.7603    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.8125   -0.0087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0737   -1.6021   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9277    0.4573   -0.4743 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4092    0.5558   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    0.8084    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    0.9115    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    1.1555    1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    0.7825   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788    0.8887   -1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532   -0.2882   -1.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7977   -1.9210    4.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -3.2634    2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3800   -3.6599    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -1.8924    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8965   -1.7937   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -2.5689   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8051   -0.3617   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    0.0049    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 37  1  1
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 32 68  1  0
M  END


  Mrv1652304282212442D          

 32 34  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -2.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  8  9  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
  5 28  1  1  0  0  0
  3 29  1  1  0  0  0
  3 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0066481

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC[C@@H]1C(=C)C[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]2[C@]1(C)CCC[C@@]2(C)C(O)=O)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1

> <INCHI_KEY>
GIQOHSBJFWWSAH-ZYEVQTAUSA-N

> <FORMULA>
C27H36O5

> <MOLECULAR_WEIGHT>
440.58

> <EXACT_MASS>
440.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.1876681690215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
5.5375380970000005

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.330030360417208

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.358906352827373

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044720353715

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
125.1855

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.723  -4.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.723  -4.440   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.262  -4.493   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.093  -5.746   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29   30                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7   28                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   21                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    7   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23                                                            
CONECT   28    5                                                            
CONECT   29    3                                                            
CONECT   30    3   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
Scoparate a	Generator

Chemical Formula

C₂₇H₃₆O₅

Average Mass

440.5800 Da

Monoisotopic Mass

440.25627 Da

IUPAC Name

(1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

Traditional Name

(1R,4aR,5R,8R,8aR)-8-(benzoyloxy)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

C\C(CC[C@@H]1C(=C)C[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]2[C@]1(C)CCC[C@@]2(C)C(O)=O)=C/CO

InChI Identifier

InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1

InChI Key

GIQOHSBJFWWSAH-ZYEVQTAUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Scoparia dulcis	Plant	KNApSAcK

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
Benzoate ester
Benzoic acid or derivatives
Fatty alcohol
Benzoyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

primary alcohol (CHEBI:66441 )
benzoate ester (CHEBI:66441 )
hydroxy monocarboxylic acid (CHEBI:66441 )
diterpenoid (CHEBI:66441 )
carbobicyclic compound (CHEBI:66441 )

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	4.91	ALOGPS
logP	5.54	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.19 m³·mol⁻¹	ChemAxon
Polarizability	49.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00024033

Chemspider ID

24699488

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44584621

PDB ID

Not Available

ChEBI ID

66441

Good Scents ID

Not Available

References

General References

Hayashi T: Investigation on traditional medicines of Guarany Indio and studies on diterpenes from Scoparia dulcis. Yakugaku Zasshi. 2011;131(9):1259-69. doi: 10.1248/yakushi.131.1259. [PubMed:21881299 ]
Ogboye RM, Patil RB, Famuyiwa SO, Faloye KO: Novel alpha-amylase and alpha-glucosidase inhibitors from selected Nigerian antidiabetic plants: an in silico approach. J Biomol Struct Dyn. 2021 Feb 13:1-10. doi: 10.1080/07391102.2021.1883480. [PubMed:33583331 ]
Pamunuwa G, Karunaratne DN, Waisundara VY: Antidiabetic Properties, Bioactive Constituents, and Other Therapeutic Effects of Scoparia dulcis. Evid Based Complement Alternat Med. 2016;2016:8243215. doi: 10.1155/2016/8243215. Epub 2016 Aug 10. [PubMed:27594892 ]
Hayashi T, Kawasaki M, Okamura K, Tamada Y, Morita N, Tezuka Y, Kikuchi T, Miwa Y, Taga T: Scoparic acid A, a beta-glucuronidase inhibitor from Scoparia dulcis. J Nat Prod. 1992 Dec;55(12):1748-55. doi: 10.1021/np50090a005. [PubMed:1294695 ]
Kawasaki M, Hayashi T, Arisawa M, Shimizu M, Horie S, Ueno H, Syogawa H, Suzuki S, Yoshizaki M, Morita N, et al.: Structure of scoparic acid A, a new labdane-type diterpenoid from a Paraguayan crude drug "Typycha Kuratu" (Scoparia dulcis L.) Chem Pharm Bull (Tokyo). 1987 Sep;35(9):3963-6. doi: 10.1248/cpb.35.3963. [PubMed:3435994 ]

Showing NP-Card for Scoparic acid A (NP0066481)

MOL for NP0066481 (Scoparic acid A)

3D MOL for NP0066481 (Scoparic acid A)

3D SDF for NP0066481 (Scoparic acid A)

3D-SDF for NP0066481 (Scoparic acid A)

PDB for NP0066481 (Scoparic acid A)

3D PDB for NP0066481 (Scoparic acid A)

SMILES for NP0066481 (Scoparic acid A)

INCHI for NP0066481 (Scoparic acid A)

Structure for NP0066481 (Scoparic acid A)

3D Structure for NP0066481 (Scoparic acid A)