NP-MRD: Showing NP-Card for methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate (NP0251120)

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Record Information

Version

1.0

Created at

2022-09-07 14:13:09 UTC

Updated at

2022-09-07 14:13:10 UTC

NP-MRD ID

NP0251120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate

Description

CHEMBL3347483 belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate is found in Actinoplanes ianthinogenes. Based on a literature review very few articles have been published on CHEMBL3347483.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216132D          

 39 44  0  0  0  0            999 V2000
   10.5508    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7439    0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4464    1.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093   -0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684   -1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -0.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -1.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0702    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    2.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690    2.8642    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
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
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  7 13  1  0  0  0  0
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 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

     RDKit          3D

 57 62  0  0  0  0  0  0  0  0999 V2000
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    2.1703    0.6506    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479    1.0426    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    1.8417    2.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    0.5908    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6277    0.8987    2.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    1.6364    3.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    0.4538    1.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842    1.0939    1.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2047   -2.1333    0.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928   -0.3947    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -1.2935   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228   -2.6389    0.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1235   -0.7849   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2014   -1.6659   -0.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4862   -1.1580   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2606    0.5703   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349    1.4582   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3696    2.8327   -0.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9688    0.9816   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327    1.8774    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    3.1190   -0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    0.6611   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.5558   -0.9844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5550   -0.9351   -2.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980   -2.4253   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4217   -1.4062   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0758   -1.3099   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0169    2.7474   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436   -3.2843    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1844   -1.9550   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072216132D          

 39 44  0  0  0  0            999 V2000
   10.5508    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7439    0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4464    1.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3231   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7250    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4556   -0.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0580   -1.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3690    2.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC2=CC3=C(OC4(CC5=C(O4)C(=O)C4=C(O)C(OC)=CC(O)=C4C5=O)CC3O)C(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H18O13/c1-35-13-5-11(27)16-17(19(13)30)21(32)23-10(18(16)29)6-26(39-23)7-12(28)9-3-8-4-14(24(33)36-2)37-25(34)15(8)20(31)22(9)38-26/h3-5,12,27-28,30-31H,6-7H2,1-2H3

> <INCHI_KEY>
DJICBKSAAXLOMR-UHFFFAOYSA-N

> <FORMULA>
C26H18O13

> <MOLECULAR_WEIGHT>
538.417

> <EXACT_MASS>
538.07474064

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
51.87119677088906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-4,4',9,9'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate

> <JCHEM_LOGP>
3.345865099666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.578667494543884

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.912904508917891

> <JCHEM_PKA_STRONGEST_BASIC>
-3.306766405266549

> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997

> <JCHEM_REFRACTIVITY>
129.9123

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      19.695   0.588   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.189   0.267   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.158   1.411   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.633   2.876   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.652   1.091   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.621   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.114   1.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.084   3.058   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.577   2.738   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.102   1.273   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.133   0.129   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.657  -1.336   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.639   0.449   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.670  -0.695   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.194  -2.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      15.176  -0.374   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.596   0.952   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.565   2.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.420   3.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.087   2.356   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.407   0.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.939   0.689   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.263  -0.181   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.584  -1.687   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.798   0.295   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.654  -0.736   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.975  -2.243   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.190  -0.261   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.955  -1.292   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.634  -2.798   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.131   1.245   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.013   2.276   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.692   3.783   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.478   1.801   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.622   2.832   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.301   4.338   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.040   3.561   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.547   3.882   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.022   5.347   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5                                                       
CONECT   17   10   18                                                       
CONECT   18   17   19   22   37                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   18                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   34                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34   20   36                                                  
CONECT   36   35                                                            
CONECT   37   18   38                                                       
CONECT   38   37    9   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₁₈O₁₃

Average Mass

538.4170 Da

Monoisotopic Mass

538.07474 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC2=CC3=C(OC4(CC5=C(O4)C(=O)C4=C(O)C(OC)=CC(O)=C4C5=O)CC3O)C(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C26H18O13/c1-35-13-5-11(27)16-17(19(13)30)21(32)23-10(18(16)29)6-26(39-23)7-12(28)9-3-8-4-14(24(33)36-2)37-25(34)15(8)20(31)22(9)38-26/h3-5,12,27-28,30-31H,6-7H2,1-2H3

InChI Key

DJICBKSAAXLOMR-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
Actinoplanes ianthinogenes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranochromenes

Alternative Parents

Substituents

Pyranochromene
Naphthofuran
Naphthoquinone
Isocoumarin
Naphthalene
2-benzopyran
Anisole
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Ketal
Pyranone
Benzenoid
Pyran
Dihydrofuran
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Methyl ester
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Polyol
Carboxylic acid derivative
Oxacycle
Acetal
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Alcohol
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

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

23242300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137629166

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate (NP0251120)

MOL for NP0251120 (methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

3D MOL for NP0251120 (methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

3D SDF for NP0251120 (methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

3D-SDF for NP0251120 (methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

PDB for NP0251120 (methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

3D PDB for NP0251120 (methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

SMILES for NP0251120 (methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

INCHI for NP0251120 (methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

Structure for NP0251120 (methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

3D Structure for NP0251120 (methyl 4',5,8,10'-tetrahydroxy-7-methoxy-4,9,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)