NP-MRD: Showing NP-Card for 9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate (NP0269703)

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Record Information

Version

1.0

Created at

2022-09-08 15:16:58 UTC

Updated at

2022-09-08 15:16:58 UTC

NP-MRD ID

NP0269703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate

Description

9-(Furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1H,3H,4H,5H,6H,6aH,7H,8H,8aH,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 9-(Furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1H,3H,4H,5H,6H,6aH,7H,8H,8aH,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512222D          

 51 55  0  0  0  0            999 V2000
   -4.0880   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8199   -1.9120    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
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 22 23  2  0  0  0  0
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 22 26  1  0  0  0  0
 21 27  1  0  0  0  0
 16 27  1  0  0  0  0
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 33 35  1  0  0  0  0
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 29 38  1  0  0  0  0
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 15 40  1  0  0  0  0
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  9 41  1  0  0  0  0
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 48 49  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
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 35 33  1  0
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 50100  1  0
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 28 76  1  0
M  END


  Mrv1533004241512222D          

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    5.5715   -1.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -2.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -3.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712   -3.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -2.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -4.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -4.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -1.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675   -2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -3.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -2.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050   -0.4496    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 21 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)C(=O)OC1C(O)C2C(COC(=O)CC(OC(=O)C(O)C(C)C)C2(C)C2CC(=O)OCC2(C)O)=C2C(O)C(O)C(C3=COC=C3)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O15/c1-15(2)26(39)32(44)50-20-11-22(38)48-13-18-24-29(42)28(41)23(17-8-9-47-12-17)36(24,7)31(51-33(45)27(40)16(3)4)30(43)25(18)35(20,6)19-10-21(37)49-14-34(19,5)46/h8-9,12,15-16,19-20,23,25-31,39-43,46H,10-11,13-14H2,1-7H3

> <INCHI_KEY>
OSFKSHHBTMTSNU-UHFFFAOYSA-N

> <FORMULA>
C36H50O15

> <MOLECULAR_WEIGHT>
722.781

> <EXACT_MASS>
722.31497091

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.1081044844926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1H,3H,4H,5H,6H,6aH,7H,8H,8aH,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
-0.36580925799999914

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.66821848241488

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.140371867552707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.878443365042434

> <JCHEM_POLAR_SURFACE_AREA>
239.71999999999994

> <JCHEM_REFRACTIVITY>
173.6134000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1H,4H,5H,6aH,7H,8H,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate

> <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      -7.631  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.245  -1.838   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.969  -0.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.603  -2.064   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.264  -3.569   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.968  -1.454   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.891  -0.108   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.132  -1.792   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.369  -0.582   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.151   0.868   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.507   2.260   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.308   3.648   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.956   2.780   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.349   2.122   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.869   0.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.403   0.799   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.336   2.025   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.476   3.628   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.790   1.516   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.965   2.610   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.756  -0.023   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.981  -0.956   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.947  -2.496   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.400  -3.004   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.333  -1.779   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.456  -0.513   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.281  -0.467   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.708  -1.421   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.623  -1.859   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.417  -3.437   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.955  -5.146   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.171  -6.209   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.293  -6.671   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.551  -5.355   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.224  -7.901   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.641  -9.402   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.898  -8.762   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.088  -1.986   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.689  -3.522   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.211  -0.720   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.761  -1.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.686  -2.330   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.014  -2.586   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.807  -3.907   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.059  -5.253   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.816  -6.821   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.480  -5.279   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.273  -3.959   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.526  -2.612   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.225  -2.880   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.943  -0.839   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   41                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   21   16   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   29   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   15   41                                                  
CONECT   41   40    9   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   43   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
9-(Furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1H,3H,4H,5H,6H,6ah,7H,8H,8ah,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₃₆H₅₀O₁₅

Average Mass

722.7810 Da

Monoisotopic Mass

722.31497 Da

IUPAC Name

9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1H,3H,4H,5H,6H,6aH,7H,8H,8aH,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate

Traditional Name

9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1H,4H,5H,6aH,7H,8H,9H,10H,11H-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C(=O)OC1C(O)C2C(COC(=O)CC(OC(=O)C(O)C(C)C)C2(C)C2CC(=O)OCC2(C)O)=C2C(O)C(O)C(C3=COC=C3)C12C

InChI Identifier

InChI=1S/C36H50O15/c1-15(2)26(39)32(44)50-20-11-22(38)48-13-18-24-29(42)28(41)23(17-8-9-47-12-17)36(24,7)31(51-33(45)27(40)16(3)4)30(43)25(18)35(20,6)19-10-21(37)49-14-34(19,5)46/h8-9,12,15-16,19-20,23,25-31,39-43,46H,10-11,13-14H2,1-7H3

InChI Key

OSFKSHHBTMTSNU-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Oxocin
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Fatty acyl
Oxane
Heteroaromatic compound
Cyclic alcohol
Tertiary alcohol
Furan
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl group
Alcohol
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	1.26	ALOGPS
logP	-0.37	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	239.72 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.61 m³·mol⁻¹	ChemAxon
Polarizability	72.11 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate (NP0269703)

MOL for NP0269703 (9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

3D MOL for NP0269703 (9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

3D SDF for NP0269703 (9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

3D-SDF for NP0269703 (9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

PDB for NP0269703 (9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

3D PDB for NP0269703 (9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

SMILES for NP0269703 (9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

INCHI for NP0269703 (9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

Structure for NP0269703 (9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)

3D Structure for NP0269703 (9-(furan-3-yl)-7,10,11-trihydroxy-5-[(2-hydroxy-3-methylbutanoyl)oxy]-6-(5-hydroxy-5-methyl-2-oxooxan-4-yl)-6,8a-dimethyl-3-oxo-1h,4h,5h,6ah,7h,8h,9h,10h,11h-indeno[4,5-c]oxocin-8-yl 2-hydroxy-3-methylbutanoate)