NP-MRD: Showing NP-Card for 9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid (NP0177360)

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Record Information

Version

2.0

Created at

2022-09-03 15:11:22 UTC

Updated at

2022-09-03 15:11:22 UTC

NP-MRD ID

NP0177360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid

Description

9,10-Dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-1H,6H-pyrano[4,3-c]isochromene-7-carboxylic acid belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group. 9,10-Dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-1H,6H-pyrano[4,3-c]isochromene-7-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517222D          

 27 29  0  0  0  0            999 V2000
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  2  0  0  0  0
  3 27  1  0  0  0  0
 15 27  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
    7.2530   -0.2819    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7969   -0.1390    0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -0.3541   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -0.2184    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6894   -0.4645   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -0.3460   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    0.0145    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.2472    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    0.5700    2.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.1194    1.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    0.1471    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1670    0.2866    1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    0.4987    2.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    0.2046    1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1775    0.3373    3.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -0.0103    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -0.0900    1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849   -1.3294    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.1481   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -0.4120   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    0.5633   -2.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -1.6872   -1.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -0.0658   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8503   -0.0699   -1.8608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6396    1.3026   -2.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    1.6158   -3.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -0.5816   -1.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003    0.2608   -0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8237    0.0516    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412   -1.3757    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006    0.1421    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409   -0.6351   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.7462   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    0.6000    3.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    0.4917    4.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -1.3710    2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -2.1899    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483   -1.4525    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -2.0741   -2.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -0.5828   -2.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    0.9995   -4.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2066    1.4885   -3.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    2.6687   -3.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
 25 24  1  0
 24 27  1  0
 27  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  4  5  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 19 23  2  0
 23 24  1  0
  5  6  1  0
 23 11  1  0
 26 41  1  0
 26 42  1  0
 26 43  1  0
 24 40  1  6
  3 32  1  0
  2 31  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 33  1  0
 13 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 22 39  1  0
M  END


  Mrv1533004191517222D          

 27 29  0  0  0  0            999 V2000
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  2  0  0  0  0
  3 27  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC2=C(C(=O)OC(C=CC)=C2)C2=C(O)C(O)=C(OC)C(C(O)=O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O9/c1-4-5-7-6-8-9(17(23)26-7)10-11(18(25-3)27-8)12(16(21)22)15(24-2)14(20)13(10)19/h4-6,18-20H,1-3H3,(H,21,22)

> <INCHI_KEY>
ZORZPKUBRKXKSU-UHFFFAOYSA-N

> <FORMULA>
C18H16O9

> <MOLECULAR_WEIGHT>
376.317

> <EXACT_MASS>
376.079432095

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.142884787165364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-1H,6H-pyrano[4,3-c]isochromene-7-carboxylic acid

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.0139845599999995

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.712384278830719

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.115752525622006

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1750639905110765

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
95.11469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6H-pyrano[4,3-c]isochromene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.564   4.771   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    6   16   27                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23    3   15                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
9,10-Dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-1H,6H-pyrano[4,3-c]isochromene-7-carboxylate	Generator

Chemical Formula

C₁₈H₁₆O₉

Average Mass

376.3170 Da

Monoisotopic Mass

376.07943 Da

IUPAC Name

9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-1H,6H-pyrano[4,3-c]isochromene-7-carboxylic acid

Traditional Name

9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6H-pyrano[4,3-c]isochromene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1OC2=C(C(=O)OC(C=CC)=C2)C2=C(O)C(O)=C(OC)C(C(O)=O)=C12

InChI Identifier

InChI=1S/C18H16O9/c1-4-5-7-6-8-9(17(23)26-7)10-11(18(25-3)27-8)12(16(21)22)15(24-2)14(20)13(10)19/h4-6,18-20H,1-3H3,(H,21,22)

InChI Key

ZORZPKUBRKXKSU-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

O-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
O-methoxybenzoic acid or derivatives
Benzopyran
Hydroxybenzoic acid
2-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Heteroaromatic compound
Vinylogous ester
Lactone
Acetal
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen 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	2.62	ALOGPS
logP	2.01	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.11 m³·mol⁻¹	ChemAxon
Polarizability	36.14 Å³	ChemAxon
Number of Rings	3	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

74347100

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid (NP0177360)

MOL for NP0177360 (9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid)

3D MOL for NP0177360 (9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid)

3D SDF for NP0177360 (9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid)

3D-SDF for NP0177360 (9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid)

PDB for NP0177360 (9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid)

3D PDB for NP0177360 (9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid)

SMILES for NP0177360 (9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid)

INCHI for NP0177360 (9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid)

Structure for NP0177360 (9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid)

3D Structure for NP0177360 (9,10-dihydroxy-6,8-dimethoxy-1-oxo-3-(prop-1-en-1-yl)-6h-pyrano[4,3-c]isochromene-7-carboxylic acid)