NP-MRD: Showing NP-Card for (2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate (NP0231127)

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Record Information

Version

2.0

Created at

2022-09-06 11:50:19 UTC

Updated at

2022-09-06 11:50:19 UTC

NP-MRD ID

NP0231127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate

Description

Cladochrome A belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds. (2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate is found in Cucumis sativus. Based on a literature review very few articles have been published on Cladochrome A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213502D          

 52 56  0  0  1  0            999 V2000
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    0.4125    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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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  2  0  0  0  0
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  3 40  2  0  0  0  0
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  6 51  1  0  0  0  0
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 21 52  1  0  0  0  0
 14 52  1  0  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
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 49 93  1  0
 50 94  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  1
 36 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
M  END


  Mrv1652309062213502D          

 52 56  0  0  1  0            999 V2000
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   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
   -0.7145    2.8875    0.0000 C   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
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    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
    0.7145    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
    2.1434    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  1  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    2.8875    0.0000 O   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
    4.2868    1.6500    0.0000 O   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
    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
    5.7158    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  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
 35 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 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
 48 50  1  0  0  0  0
 39 51  2  0  0  0  0
  6 51  1  0  0  0  0
 13 51  1  0  0  0  0
 38 52  2  0  0  0  0
 21 52  1  0  0  0  0
 14 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C2=C(O)C(OC)=C(C[C@@H](C)OC(=O)CC(C)O)C3=C2C1=C1C(OC)=CC(=O)C2=C(O)C(OC)=C(C[C@@H](C)OC(=O)CC(C)O)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O14/c1-15(39)9-25(43)51-17(3)11-19-27-28-20(12-18(4)52-26(44)10-16(2)40)38(50-8)36(46)30-22(42)14-24(48-6)32(34(28)30)31-23(47-5)13-21(41)29(33(27)31)35(45)37(19)49-7/h13-18,39-40,45-46H,9-12H2,1-8H3/t15?,16?,17-,18-/m1/s1

> <INCHI_KEY>
YCEPEKJONXSPNV-OPQOLIRYSA-N

> <FORMULA>
C38H42O14

> <MOLECULAR_WEIGHT>
722.74

> <EXACT_MASS>
722.257456032

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
75.13840835164076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-{3,10-dihydroxy-12-[(2R)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl 3-hydroxybutanoate

> <JCHEM_LOGP>
3.366657664666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.758606942189361

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.156517278379938

> <JCHEM_PKA_STRONGEST_BASIC>
3.6529425499727277

> <JCHEM_POLAR_SURFACE_AREA>
204.57999999999998

> <JCHEM_REFRACTIVITY>
190.5788000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-{3,10-dihydroxy-12-[(2R)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   51                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   51                                                  
CONECT   14   13   15   52                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   52                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   27   39   52                                                  
CONECT   39   38   40   51                                                  
CONECT   40   39    3   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   39    6   13                                                  
CONECT   52   38   21   14                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂O₁₄

Average Mass

722.7400 Da

Monoisotopic Mass

722.25746 Da

IUPAC Name

(2R)-1-{3,10-dihydroxy-12-[(2R)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl 3-hydroxybutanoate

Traditional Name

(2R)-1-{3,10-dihydroxy-12-[(2R)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(O)C(OC)=C(C[C@@H](C)OC(=O)CC(C)O)C3=C2C1=C1C(OC)=CC(=O)C2=C(O)C(OC)=C(C[C@@H](C)OC(=O)CC(C)O)C3=C12

InChI Identifier

InChI=1S/C38H42O14/c1-15(39)9-25(43)51-17(3)11-19-27-28-20(12-18(4)52-26(44)10-16(2)40)38(50-8)36(46)30-22(42)14-24(48-6)32(34(28)30)31-23(47-5)13-21(41)29(33(27)31)35(45)37(19)49-7/h13-18,39-40,45-46H,9-12H2,1-8H3/t15?,16?,17-,18-/m1/s1

InChI Key

YCEPEKJONXSPNV-OPQOLIRYSA-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
Cucumis sativus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Perylenequinones

Sub Class

Not Available

Direct Parent

Perylenequinones

Alternative Parents

Substituents

Perylenequinone
Phenanthrol
Anthracene
Phenanthrene
2-naphthol
1-naphthol
Anisole
Phenol ether
Alkyl aryl ether
Fatty acid ester
Beta-hydroxy acid
Phenol
Fatty acyl
Hydroxy acid
Dicarboxylic acid or derivatives
Vinylogous acid
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.37	ChemAxon
pKa (Strongest Acidic)	7.16	ChemAxon
pKa (Strongest Basic)	3.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.58 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	190.58 m³·mol⁻¹	ChemAxon
Polarizability	75.14 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

102174410

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate (NP0231127)

MOL for NP0231127 ((2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate)

3D MOL for NP0231127 ((2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate)

3D SDF for NP0231127 ((2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate)

3D-SDF for NP0231127 ((2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate)

PDB for NP0231127 ((2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate)

3D PDB for NP0231127 ((2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate)

SMILES for NP0231127 ((2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate)

INCHI for NP0231127 ((2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate)

Structure for NP0231127 ((2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate)

3D Structure for NP0231127 ((2r)-1-{3,10-dihydroxy-12-[(2r)-2-[(3-hydroxybutanoyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl}propan-2-yl 3-hydroxybutanoate)