NP-MRD: Showing NP-Card for 6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate (NP0207315)

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Record Information

Version

2.0

Created at

2022-09-05 03:52:23 UTC

Updated at

2022-09-05 03:52:23 UTC

NP-MRD ID

NP0207315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate

Description

6',15'-Dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-3,4-dihydro-1H-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]Pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate is found in Cytospora eugeniae. Based on a literature review very few articles have been published on 6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-3,4-dihydro-1H-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]Pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205522D          

 45 50  0  0  0  0            999 V2000
    3.6237   -3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175   -3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4134   -2.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4444   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2893   -1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6872    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6565    0.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
  8 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052205522D          

 45 50  0  0  0  0            999 V2000
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    6.6872    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    1.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6565    0.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0991    2.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587    2.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941    2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3666    3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1706    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934    4.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    1.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918   -2.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -1.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -0.6815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.4368    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
  5 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 20 31  1  0  0  0  0
 12 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
  8 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1C=CC2(CC3=CC4=C(C(=O)CC(O4)(C4CCC(=O)O4)C(=O)OC)C(O)=C13)C(O)C(=O)C1=C(O)C=C(C)C=C1C2O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O13/c1-13-8-16-23(17(33)9-13)26(37)28(39)31(27(16)38)7-6-15(29(40)42-2)22-14(11-31)10-19-24(25(22)36)18(34)12-32(45-19,30(41)43-3)20-4-5-21(35)44-20/h6-10,15,20,27-28,33,36,38-39H,4-5,11-12H2,1-3H3

> <INCHI_KEY>
UZLHOYMSNLJUDW-UHFFFAOYSA-N

> <FORMULA>
C32H30O13

> <MOLECULAR_WEIGHT>
622.579

> <EXACT_MASS>
622.168641026

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
61.53066269007511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-3,4-dihydro-1H-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0^{3,8}]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate

> <JCHEM_LOGP>
2.651676292666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.710878140728786

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.07311540183821

> <JCHEM_PKA_STRONGEST_BASIC>
-3.395133126578778

> <JCHEM_POLAR_SURFACE_AREA>
203.18999999999997

> <JCHEM_REFRACTIVITY>
153.29399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0^{3,8}]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.764  -6.500   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.246  -6.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.623  -4.587   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.105  -4.167   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.519  -3.514   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.073  -4.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.757  -3.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.563  -1.715   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.636  -0.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.169  -0.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.869   0.611   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.407   0.690   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.245  -0.602   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.545  -1.973   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.383  -3.265   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.007  -2.053   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.783  -0.522   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.621  -1.814   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.483   0.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.645   2.142   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.063   2.742   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.292   1.815   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.252   4.271   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.670   4.872   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.300   3.642   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.882   4.245   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.018   5.779   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.518   6.125   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.121   7.542   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.311   4.804   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.107   2.062   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.410  -2.736   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.718  -4.245   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.949  -2.248   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.797  -3.269   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.642  -0.739   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.181  -0.251   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.972  -1.272   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.127   1.258   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.026   2.279   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.718   3.788   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.486   1.791   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.794   0.282   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.255  -0.206   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.408   0.815   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                                                       
CONECT    8    7    9   32   44                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10    5                                                  
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25   31                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   25                                                       
CONECT   31   20   12                                                       
CONECT   32    8   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   36   44                                                  
CONECT   44   43    8   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
6',15'-Dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-3,4-dihydro-1H-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0,]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylic acid	Generator

Chemical Formula

C₃₂H₃₀O₁₃

Average Mass

622.5790 Da

Monoisotopic Mass

622.16864 Da

IUPAC Name

6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-3,4-dihydro-1H-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0^{3,8}]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate

Traditional Name

6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0^{3,8}]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1C=CC2(CC3=CC4=C(C(=O)CC(O4)(C4CCC(=O)O4)C(=O)OC)C(O)=C13)C(O)C(=O)C1=C(O)C=C(C)C=C1C2O

InChI Identifier

InChI=1S/C32H30O13/c1-13-8-16-23(17(33)9-13)26(37)28(39)31(27(16)38)7-6-15(29(40)42-2)22-14(11-31)10-19-24(25(22)36)18(34)12-32(45-19,30(41)43-3)20-4-5-21(35)44-20/h6-10,15,20,27-28,33,36,38-39H,4-5,11-12H2,1-3H3

InChI Key

UZLHOYMSNLJUDW-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
Cytospora eugeniae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Tetralin
Tricarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Gamma butyrolactone
Vinylogous acid
Methyl ester
Tetrahydrofuran
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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
logP	2.65	ChemAxon
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	203.19 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.29 m³·mol⁻¹	ChemAxon
Polarizability	61.53 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	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

162815054

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate (NP0207315)

MOL for NP0207315 (6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate)

3D MOL for NP0207315 (6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate)

3D SDF for NP0207315 (6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate)

3D-SDF for NP0207315 (6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate)

PDB for NP0207315 (6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate)

3D PDB for NP0207315 (6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate)

SMILES for NP0207315 (6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate)

INCHI for NP0207315 (6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate)

Structure for NP0207315 (6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate)

3D Structure for NP0207315 (6',15'-dimethyl 1,2',3,5-tetrahydroxy-7-methyl-4,4'-dioxo-6'-(5-oxooxolan-2-yl)-1,3-dihydro-7'-oxaspiro[naphthalene-2,12'-tricyclo[8.5.0.0³,⁸]pentadecane]-1',3'(8'),9',13'-tetraene-6',15'-dicarboxylate)