NP-MRD: Showing NP-Card for methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate (NP0190496)

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Record Information

Version

2.0

Created at

2022-09-04 07:10:48 UTC

Updated at

2022-09-04 07:10:48 UTC

NP-MRD ID

NP0190496

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate

Description

55051-93-9 Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate is found in Paecilomyces divaricatus. 55051-93-9 Is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161508392D          

 47 52  0  0  0  0            999 V2000
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 O   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
   -5.0013   -1.2375    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
   -2.1434   -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
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    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.6500    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
   -3.5724   -1.2375    0.0000 O   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
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 46 47  1  0  0  0  0
M  END

     RDKit          3D

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   12.2881    0.0937   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161508392D          

 47 52  0  0  0  0            999 V2000
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   -0.7145   -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
   -1.4289   -2.4750    0.0000 O   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
   -2.8579   -1.6500    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
   -3.5724   -1.2375    0.0000 O   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
    2.1434   -1.2375    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.1434   -2.8875    0.0000 C   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   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 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
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  8 21  2  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
  6 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 25 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190496

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1CC2=C(C(=O)O1)C(O)=C1C(O)=C(C(OC)=CC1=C2)C1=C(OC)C=C2C=C3CC(CC(C)=O)OC(=O)C3=C(O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O13/c1-13(35)5-18-8-14-6-16-10-20(43-2)27(31(39)23(16)29(37)25(14)33(41)46-18)28-21(44-3)11-17-7-15-9-19(12-22(36)45-4)47-34(42)26(15)30(38)24(17)32(28)40/h6-7,10-11,18-19,37-40H,5,8-9,12H2,1-4H3

> <INCHI_KEY>
OSOGRLZVVUKNOT-UHFFFAOYSA-N

> <FORMULA>
C34H30O13

> <MOLECULAR_WEIGHT>
646.601

> <EXACT_MASS>
646.168641026

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
67.1279022060231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-1H,3H,4H-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl}acetate

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
5.081597622

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.487220215100642

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.735311721034977

> <JCHEM_PKA_STRONGEST_BASIC>
-4.473720494023596

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
164.8429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3H,4H-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3H,4H-naphtho[2,3-c]pyran-3-yl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.336  -2.310   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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -4.620   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      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   25                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    8   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    6                                                       
CONECT   25   15   26   45                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   43                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   31   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   28   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   25   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-1H,3H,4H-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl}acetic acid	Generator

Chemical Formula

C₃₄H₃₀O₁₃

Average Mass

646.6010 Da

Monoisotopic Mass

646.16864 Da

IUPAC Name

methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-1H,3H,4H-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl}acetate

Traditional Name

methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3H,4H-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3H,4H-naphtho[2,3-c]pyran-3-yl}acetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1CC2=C(C(=O)O1)C(O)=C1C(O)=C(C(OC)=CC1=C2)C1=C(OC)C=C2C=C3CC(CC(C)=O)OC(=O)C3=C(O)C2=C1O

InChI Identifier

InChI=1S/C34H30O13/c1-13(35)5-18-8-14-6-16-10-20(43-2)27(31(39)23(16)29(37)25(14)33(41)46-18)28-21(44-3)11-17-7-15-9-19(12-22(36)45-4)47-34(42)26(15)30(38)24(17)32(28)40/h6-7,10-11,18-19,37-40H,5,8-9,12H2,1-4H3

InChI Key

OSOGRLZVVUKNOT-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
Paecilomyces divaricatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
1-naphthol
Benzopyran
Isochromane
Naphthalene
2-benzopyran
Tricarboxylic acid or derivatives
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Vinylogous acid
Methyl ester
Lactone
Ketone
Carboxylic acid ester
Ether
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen 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	3.74	ALOGPS
logP	5.08	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	195.35 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.84 m³·mol⁻¹	ChemAxon
Polarizability	67.13 Å³	ChemAxon
Number of Rings	6	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

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

191357

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate (NP0190496)

MOL for NP0190496 (methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate)

3D MOL for NP0190496 (methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate)

3D SDF for NP0190496 (methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate)

3D-SDF for NP0190496 (methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate)

PDB for NP0190496 (methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate)

3D PDB for NP0190496 (methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate)

SMILES for NP0190496 (methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate)

INCHI for NP0190496 (methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate)

Structure for NP0190496 (methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate)

3D Structure for NP0190496 (methyl 2-{8-[9,10-dihydroxy-7-methoxy-1-oxo-3-(2-oxopropyl)-3h,4h-naphtho[2,3-c]pyran-8-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl}acetate)