NP-MRD: Showing NP-Card for 1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate (NP0251964)

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Record Information

Version

2.0

Created at

2022-09-07 15:19:31 UTC

Updated at

2022-09-07 15:19:31 UTC

NP-MRD ID

NP0251964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate

Description

1-{21-[2-(Acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]Tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate 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. 1-{21-[2-(Acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]Tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171511472D          

 50 56  0  0  0  0            999 V2000
    4.9871    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 50  1  0  0  0  0
M  END

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171511472D          

 50 56  0  0  0  0            999 V2000
    4.9871    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700    0.8143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422   -1.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -1.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897   -0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -1.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221    0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -0.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7286    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457    0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2984    3.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    3.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    3.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    3.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    2.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    2.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961   -1.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -1.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -3.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -3.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 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  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  2  0  0  0  0
 32 35  2  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 13 38  1  0  0  0  0
 20 38  2  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(CC(C)OC(C)=O)C2=C3C(CC(C)OC(=O)C4=CC=CC=C4)=C(OC)C(=O)C4=C3C3=C(OCOC5=C3C2=C(C(O)=C5)C1=O)C=C4O

> <INCHI_IDENTIFIER>
InChI=1S/C38H32O12/c1-16(49-18(3)39)11-20-26-27-21(12-17(2)50-38(44)19-9-7-6-8-10-19)37(46-5)35(43)29-23(41)14-25-31(33(27)29)30-24(47-15-48-25)13-22(40)28(32(26)30)34(42)36(20)45-4/h6-10,13-14,16-17,40-41H,11-12,15H2,1-5H3

> <INCHI_KEY>
WBLKKNPYJSWTCK-UHFFFAOYSA-N

> <FORMULA>
C38H32O12

> <MOLECULAR_WEIGHT>
680.662

> <EXACT_MASS>
680.18937647

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
68.67667650460787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
6.272120205333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.026437000289908

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.42439734723928

> <JCHEM_PKA_STRONGEST_BASIC>
3.187000146604019

> <JCHEM_POLAR_SURFACE_AREA>
164.12

> <JCHEM_REFRACTIVITY>
181.08079999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.309   2.281   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.971   1.520   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.642   2.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.303   1.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.293  -0.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.622  -0.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.961  -0.020   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.612  -2.321   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.941  -3.100   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.279  -2.339   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.931  -4.640   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.975   2.316   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.636   1.554   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.626   0.014   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.287  -0.747   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.277  -2.287   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.061  -3.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.041   0.032   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.380  -0.730   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.031   1.572   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.360   2.350   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.699   1.589   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.350   3.890   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.113   4.445   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.557   5.919   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.319   7.186   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.855   7.291   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.895   6.156   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.004   6.936   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.333   6.157   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.672   6.918   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.323   4.617   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.652   3.839   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.990   4.600   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.985   3.856   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.656   4.634   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.317   3.873   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.307   2.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.955  -0.764   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.945  -2.304   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.273  -3.083   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.606  -3.066   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.074  -3.217   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.394  -3.683   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.438  -4.619   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.335  -5.871   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.700  -7.274   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.833  -7.425   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.730  -6.173   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.094  -4.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13   35                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   38                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35                                                  
CONECT   33   32    3   34                                                  
CONECT   34   33                                                            
CONECT   35   32   12   36                                                  
CONECT   36   35   28   37                                                  
CONECT   37   36   24   38                                                  
CONECT   38   37   13   20                                                  
CONECT   39   14   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Value	Source
1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0,.0,.0,.0,]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaen-5-yl}propan-2-yl benzoic acid	Generator
1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaen-5-yl}propan-2-yl benzoic acid	Generator

Chemical Formula

C₃₈H₃₂O₁₂

Average Mass

680.6620 Da

Monoisotopic Mass

680.18938 Da

IUPAC Name

1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(15),2(11),3(8),4(22),5,9,16,18(23),20-nonaen-5-yl}propan-2-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(CC(C)OC(C)=O)C2=C3C(CC(C)OC(=O)C4=CC=CC=C4)=C(OC)C(=O)C4=C3C3=C(OCOC5=C3C2=C(C(O)=C5)C1=O)C=C4O

InChI Identifier

InChI=1S/C38H32O12/c1-16(49-18(3)39)11-20-26-27-21(12-17(2)50-38(44)19-9-7-6-8-10-19)37(46-5)35(43)29-23(41)14-25-31(33(27)29)30-24(47-15-48-25)13-22(40)28(32(26)30)34(42)36(20)45-4/h6-10,13-14,16-17,40-41H,11-12,15H2,1-5H3

InChI Key

WBLKKNPYJSWTCK-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 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
Benzoate ester
Benzoic acid or derivatives
Anisole
Benzoyl
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Acetal
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	4.27	ALOGPS
logP	6.27	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	6.42	ChemAxon
pKa (Strongest Basic)	3.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	181.08 m³·mol⁻¹	ChemAxon
Polarizability	68.68 Å³	ChemAxon
Number of Rings	7	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 1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate (NP0251964)

MOL for NP0251964 (1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate)

3D MOL for NP0251964 (1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate)

3D SDF for NP0251964 (1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate)

3D-SDF for NP0251964 (1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate)

PDB for NP0251964 (1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate)

3D PDB for NP0251964 (1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate)

SMILES for NP0251964 (1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate)

INCHI for NP0251964 (1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate)

Structure for NP0251964 (1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate)

3D Structure for NP0251964 (1-{21-[2-(acetyloxy)propyl]-9,17-dihydroxy-6,20-dimethoxy-7,19-dioxo-12,14-dioxahexacyclo[13.8.0.0²,¹¹.0³,⁸.0⁴,²².0¹⁸,²³]tricosa-1(23),2(11),3(8),4(22),5,9,15,17,20-nonaen-5-yl}propan-2-yl benzoate)