NP-MRD: Showing NP-Card for 2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid (NP0313035)

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Record Information

Version

2.0

Created at

2022-09-11 10:18:35 UTC

Updated at

2022-09-11 10:18:35 UTC

NP-MRD ID

NP0313035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid

Description

2-[2-(Acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]Henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]Henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112212182D          

 45 50  0  0  0  0            999 V2000
    0.4012   -0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172    0.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    1.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941    0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    2.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    3.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    2.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    2.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488    3.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    3.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454    3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    0.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8553    2.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5982    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    1.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    3.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    3.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  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
  8 10  2  0  0  0  0
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  6 13  1  0  0  0  0
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 37 38  1  0  0  0  0
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 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 25 45  1  0  0  0  0
 20 45  1  0  0  0  0
M  END

     RDKit          3D

 69 74  0  0  0  0  0  0  0  0999 V2000
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   -3.5570    1.4070    2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3419    1.2587    1.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -0.0146    0.8519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1679   -0.2758   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3907   -0.6490    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7098    0.0580    0.2409 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.6544    0.1779   -1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8114    1.0006   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958    1.0070    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7936    0.1237    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 69  1  0
M  END


  Mrv1652309112212182D          

 45 50  0  0  0  0            999 V2000
    0.4012   -0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6385    2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8553    2.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837    0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814    0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    1.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    1.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    3.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    3.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  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
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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  2  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 25 45  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C2=CC(C)=CC(O)=C2C(=O)C2(O)C(=O)C3C=CC12CC1=CC(O)=C(C(=O)C2=C(O)C=CC(O)=C2C(O)=O)C(O)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C32H24O13/c1-11-7-15-21(18(36)8-11)28(41)32(44)27(40)14-5-6-31(32,29(15)45-12(2)33)10-13-9-19(37)24(25(38)20(13)14)26(39)22-16(34)3-4-17(35)23(22)30(42)43/h3-9,14,29,34-38,44H,10H2,1-2H3,(H,42,43)

> <INCHI_KEY>
AOBGBONIDGJEKD-UHFFFAOYSA-N

> <FORMULA>
C32H24O13

> <MOLECULAR_WEIGHT>
616.531

> <EXACT_MASS>
616.121690833

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.88773532391424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid

> <JCHEM_LOGP>
6.2265355116666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.653428339532099

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6771045590755502

> <JCHEM_PKA_STRONGEST_BASIC>
-4.652668273432899

> <JCHEM_POLAR_SURFACE_AREA>
236.18999999999997

> <JCHEM_REFRACTIVITY>
154.9784

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.749  -1.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.616  -0.297   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.779   0.355   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.879   0.585   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.746   2.119   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.282   2.678   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.922   1.718   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.356   2.281   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.560   1.321   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.585   3.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.381   4.764   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.610   6.286   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.053   4.201   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.384   5.092   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.150   6.614   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.920   4.643   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.397   4.207   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.011   5.952   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.395   7.363   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.685   5.862   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.741   4.779   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.579   3.364   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.127   2.941   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.598   2.056   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.058   2.848   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.142   1.755   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.631   2.147   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.716   1.054   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.036   3.633   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.525   4.026   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.930   5.512   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.610   2.932   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.205   1.447   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.231   0.254   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.290   0.353   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.779   0.746   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.183   2.232   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.672   2.624   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.099   3.325   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.503   4.811   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.419   5.904   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.993   5.203   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.952   4.727   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.356   6.213   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.462   4.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   45                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    5   16   24                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   43                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   29   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   25   20                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
2-[2-(Acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0,.0,.0,]henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate	Generator

Chemical Formula

C₃₂H₂₄O₁₃

Average Mass

616.5310 Da

Monoisotopic Mass

616.12169 Da

IUPAC Name

2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid

Traditional Name

2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2=CC(C)=CC(O)=C2C(=O)C2(O)C(=O)C3C=CC12CC1=CC(O)=C(C(=O)C2=C(O)C=CC(O)=C2C(O)=O)C(O)=C31

InChI Identifier

InChI=1S/C32H24O13/c1-11-7-15-21(18(36)8-11)28(41)32(44)27(40)14-5-6-31(32,29(15)45-12(2)33)10-13-9-19(37)24(25(38)20(13)14)26(39)22-16(34)3-4-17(35)23(22)30(42)43/h3-9,14,29,34-38,44H,10H2,1-2H3,(H,42,43)

InChI Key

AOBGBONIDGJEKD-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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Dihydroxybenzoic acid
Tetralin
Salicylic acid
Salicylic acid or derivatives
Hydroxybenzoic acid
Benzoic acid
Benzoic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Hydroquinone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Dicarboxylic acid or derivatives
Vinylogous acid
Tertiary alcohol
Ketone
Carboxylic acid ester
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	6.23	ChemAxon
pKa (Strongest Acidic)	1.68	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	236.19 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	154.98 m³·mol⁻¹	ChemAxon
Polarizability	58.89 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

163065348

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid (NP0313035)

MOL for NP0313035 (2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid)

3D MOL for NP0313035 (2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid)

3D SDF for NP0313035 (2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid)

3D-SDF for NP0313035 (2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid)

PDB for NP0313035 (2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid)

3D PDB for NP0313035 (2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid)

SMILES for NP0313035 (2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid)

INCHI for NP0313035 (2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid)

Structure for NP0313035 (2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid)

3D Structure for NP0313035 (2-[2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid)