NP-MRD: Showing NP-Card for methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate (NP0193970)

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Record Information

Version

1.0

Created at

2022-09-04 11:32:43 UTC

Updated at

2022-09-04 11:32:43 UTC

NP-MRD ID

NP0193970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate

Description

Methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylate belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514162D          

 25 27  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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 O   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
    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
    2.8579    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 O   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
    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
    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 O   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 O   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    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  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
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.4834    3.5976    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161    2.2286    1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    1.8666    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    2.8000    0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    0.4661    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -0.3170    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.6252   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -2.4168   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058   -1.9999   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307   -2.1947   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6415   -3.5031   -0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -1.4178   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -1.9591   -0.5179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -1.3195   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -0.0013    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    0.6364    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    1.8329    0.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.0704    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    0.7427    0.2424 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1518    1.8229   -0.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730    2.9999   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -0.0793    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215   -1.3871   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -2.1766   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -2.0008   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    3.7669    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113    4.1201    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    4.0397    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191    0.1809    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -1.2816    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8341   -1.5307   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0408   -2.9007   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -3.9181   -1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    1.1266    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    3.8476   -0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4833    2.9436    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083    3.3310    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0960   -2.0270    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -3.2619   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8414   -1.9243   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -3.0375   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 12  2  0
 12 13  1  0
 12 10  1  0
 10 11  1  0
 10  7  2  0
  7  8  1  0
  8  9  1  0
  7  6  1  0
  6  5  2  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  1  0
 15 19  1  0
  5 18  1  0
 13 14  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
 19 34  1  1
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 11 33  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
  6 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1533004241514162D          

 25 27  0  0  0  0            999 V2000
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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 O   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
    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
    2.8579    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 O   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
    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
    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 O   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 O   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    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  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
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC(C)=CC2=C1C(=O)C1=C(O2)C(O)=C(OC)C=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O8/c1-7-5-9-12(17(23-4)24-7)14(19)11-8(16(20)22-3)6-10(21-2)13(18)15(11)25-9/h5-6,17-18H,1-4H3

> <INCHI_KEY>
MUNKFZROFNVDJU-UHFFFAOYSA-N

> <FORMULA>
C17H16O8

> <MOLECULAR_WEIGHT>
348.307

> <EXACT_MASS>
348.084517475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61908401783989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.2952487729999993

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.710019019436671

> <JCHEM_PKA_STRONGEST_BASIC>
-4.132243219743834

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000002

> <JCHEM_REFRACTIVITY>
88.19030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25    5                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylic acid	Generator

Chemical Formula

C₁₇H₁₆O₈

Average Mass

348.3070 Da

Monoisotopic Mass

348.08452 Da

IUPAC Name

methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylate

Traditional Name

methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylate

CAS Registry Number

Not Available

SMILES

COC1OC(C)=CC2=C1C(=O)C1=C(O2)C(O)=C(OC)C=C1C(=O)OC

InChI Identifier

InChI=1S/C17H16O8/c1-7-5-9-12(17(23-4)24-7)14(19)11-8(16(20)22-3)6-10(21-2)13(18)15(11)25-9/h5-6,17-18H,1-4H3

InChI Key

MUNKFZROFNVDJU-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 gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
Chromone
M-methoxybenzoic acid or derivatives
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	1.89	ALOGPS
logP	1.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.71	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.19 m³·mol⁻¹	ChemAxon
Polarizability	34.62 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

16655650

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate (NP0193970)

MOL for NP0193970 (methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate)

3D MOL for NP0193970 (methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate)

3D SDF for NP0193970 (methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate)

3D-SDF for NP0193970 (methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate)

PDB for NP0193970 (methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate)

3D PDB for NP0193970 (methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate)

SMILES for NP0193970 (methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate)

INCHI for NP0193970 (methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate)

Structure for NP0193970 (methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate)

3D Structure for NP0193970 (methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1h-pyrano[4,3-b]chromene-9-carboxylate)