NP-MRD: Showing NP-Card for Lithospermic acid (NP0046841)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 20:30:24 UTC

Updated at

2022-03-17 20:30:24 UTC

NP-MRD ID

NP0046841

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lithospermic acid

Description

Lithospermic acid is found in Anchusa officinalis , Echium vulgare , Lithocarpus officinale, Lithospermum erythrorhizon, Lithospermum officinalis, Lithospermum ruderale, Lycopus europaeus , Lycopus virginicus , Origanum vulgare, Orthosiphon stamineus , Salvia cavaleriei, Salvia chinensis, Salvia miltiorrhiza, Salvia sonchifolia, Symphytum officinale and Tournefortia sarmentosa.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223342D          

 39 42  0  0  0  0            999 V2000
   -2.6421    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -1.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    1.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END


  Mrv0541 02241223342D          

 39 42  0  0  0  0            999 V2000
   -2.6421    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -1.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    1.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=C2C(C(OC2=C(O)C=C1)C1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4-

> <INCHI_KEY>
UJZQBMQZMKFSRV-YWEYNIOJSA-N

> <FORMULA>
C27H22O12

> <MOLECULAR_WEIGHT>
538.4564

> <EXACT_MASS>
538.111126168

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.14404691926964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1Z)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.745670360666667

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5260959383237687

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8912268468586144

> <JCHEM_PKA_STRONGEST_BASIC>
-5.107138389221203

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
133.0725

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1Z)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.932   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.932   1.925   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.597   2.695   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.265   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.931   2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.404   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.404   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.931  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.931  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.404  -2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.736  -1.925   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.202  -2.400   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.105  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.645  -1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.416  -2.487   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.956  -2.487   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.726  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.956   0.180   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.726   1.514   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.266   0.385   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.933  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.599   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.267  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.267  -1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.599  -2.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.933  -1.925   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.266  -2.695   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.736  -0.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.202   0.092   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.677   1.555   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.589   2.646   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.599   1.925   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.267   2.695   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.267   4.235   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.416   0.180   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.265   0.385   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.165   1.956   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.266  -1.155   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.404  -4.235   0.000  0.00  0.00           O+0
CONECT    1    2   23                                                       
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   36                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23    1   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   21   25   27                                                  
CONECT   27   26                                                            
CONECT   28    7   11   29                                                  
CONECT   29   13   28   30                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    2   32   34                                                  
CONECT   34   33                                                            
CONECT   35   14   18                                                       
CONECT   36    4                                                            
CONECT   37   30                                                            
CONECT   38   17                                                            
CONECT   39   10                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
Lithospermate	Generator

Chemical Formula

C₂₇H₂₂O₁₂

Average Mass

538.4564 Da

Monoisotopic Mass

538.11113 Da

IUPAC Name

4-[(1Z)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

Traditional Name

4-[(1Z)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=C2C(C(OC2=C(O)C=C1)C1=CC=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4-

InChI Key

UJZQBMQZMKFSRV-YWEYNIOJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anchusa officinalis	Plant	KNApSAcK
Echium vulgare	Plant	KNApSAcK
Lithocarpus officinale	Plant	KNApSAcK
Lithospermum erythrorhizon	LOTUS Database	35616633
Lithospermum officinalis	Plant	KNApSAcK
Lithospermum ruderale	Plant	KNApSAcK
Lycopus europaeus	Plant	KNApSAcK
Lycopus virginicus	Plant	KNApSAcK
Mentha x piperita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Origanum vulgare	LOTUS Database	35616633
Orthosiphon stamineus	Plant	KNApSAcK
Salvia cavaleriei	Plant	KNApSAcK
Salvia chinensis	Plant	KNApSAcK
Salvia miltiorrhiza	LOTUS Database	35616633
Salvia sonchifolia	Plant	KNApSAcK
Symphytum officinale	Plant	KNApSAcK
Thymus vulgaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Tournefortia sarmentosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Coumaric acid or derivatives
3-phenylpropanoic-acid
Tricarboxylic acid or derivatives
Coumaran
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.58	ALOGPS
logP	3.75	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	133.07 m³·mol⁻¹	ChemAxon
Polarizability	50.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

FDB006174

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

5319194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lithospermic acid (NP0046841)

MOL for NP0046841 (Lithospermic acid)

3D MOL for NP0046841 (Lithospermic acid)

3D SDF for NP0046841 (Lithospermic acid)

3D-SDF for NP0046841 (Lithospermic acid)

PDB for NP0046841 (Lithospermic acid)

3D PDB for NP0046841 (Lithospermic acid)

SMILES for NP0046841 (Lithospermic acid)

INCHI for NP0046841 (Lithospermic acid)

Structure for NP0046841 (Lithospermic acid)

3D Structure for NP0046841 (Lithospermic acid)