NP-MRD: Showing NP-Card for 2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid (NP0217797)

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Record Information

Version

2.0

Created at

2022-09-05 18:15:15 UTC

Updated at

2022-09-05 18:15:15 UTC

NP-MRD ID

NP0217797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid

Description

2-{[(6-Chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid belongs to the class of organic compounds known as anthracenecarboxylic acids and derivatives. These are organic compounds containing a carboxylic acid group (or a derivative thereof) attached to an anthracene ring system. Based on a literature review very few articles have been published on 2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220152D          

 31 33  0  0  0  0            999 V2000
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    0.0000   -4.9500    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
    1.4289   -4.1250    0.0000 N   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 O   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  0  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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.9507    1.4473    1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    0.9008    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820   -0.5414    0.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5714   -0.9789   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5576   -0.7944    0.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8849   -0.1075   -0.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7557    0.2424   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    0.9904   -2.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    0.0663   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -0.6005    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -0.7596    1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -1.4459    2.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088   -0.2295    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    0.4499   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6884    0.5969   -1.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    1.0045   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    1.6313   -2.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625    0.8596   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    1.3837   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443    1.2417   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876    1.7629   -1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.5504    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5340    0.3199    1.3657 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    0.0251    1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -0.6694    2.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    0.1696    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4373   -0.3769    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -1.0061    2.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -2.2938    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -3.0184    1.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460   -2.9037   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302    1.9185    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852    0.7322    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6187    2.3033    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    1.5534   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4901    1.0272    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5966   -1.1270    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845   -0.2310   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473   -1.9617   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742   -1.0704   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -0.4509    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    0.5242   -3.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -1.0374    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -1.8280    2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    1.1451   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    1.9315   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8858    2.2705   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.8074    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -2.8088   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 27  1  0
 27 28  2  0
 27 26  1  0
 26 24  2  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 22 20  2  0
 20 21  1  0
 20 19  1  0
 19 18  2  0
 18 16  1  0
 16 17  2  0
 16 14  1  0
 14 15  2  0
  5 29  1  0
 29 31  1  0
 29 30  2  0
 15  9  1  0
 14 13  1  0
 18 26  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  1
  4 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  1
  8 42  1  0
 10 43  1  0
 12 44  1  0
 25 48  1  0
 21 47  1  0
 19 46  1  0
 15 45  1  0
 31 49  1  0
M  END


  Mrv1652309052220152D          

 31 33  0  0  0  0            999 V2000
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
    0.0000   -4.9500    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
    1.4289   -4.1250    0.0000 N   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 O   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  0  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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 24 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N=C(O)C1=CC(O)=C2C(=O)C3=C(O)C(Cl)=C(O)C=C3C(=O)C2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18ClNO8/c1-3-7(2)16(21(30)31)23-20(29)8-4-9-13(11(24)5-8)18(27)14-10(17(9)26)6-12(25)15(22)19(14)28/h4-7,16,24-25,28H,3H2,1-2H3,(H,23,29)(H,30,31)

> <INCHI_KEY>
WHACVUABXCQHBE-UHFFFAOYSA-N

> <FORMULA>
C21H18ClNO8

> <MOLECULAR_WEIGHT>
447.82

> <EXACT_MASS>
447.0720942

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.3977402681589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid

> <JCHEM_LOGP>
5.184786709999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.878268730381329

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.888940681335027

> <JCHEM_PKA_STRONGEST_BASIC>
0.0432204388006332

> <JCHEM_POLAR_SURFACE_AREA>
164.72

> <JCHEM_REFRACTIVITY>
110.57039999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   27                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18   27                                                  
CONECT   27   26   13   28                                                  
CONECT   28   27                                                            
CONECT   29    5   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Value	Source
2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoate	Generator

Chemical Formula

C₂₁H₁₈ClNO₈

Average Mass

447.8200 Da

Monoisotopic Mass

447.07209 Da

IUPAC Name

2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid

Traditional Name

2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C1=CC(O)=C2C(=O)C3=C(O)C(Cl)=C(O)C=C3C(=O)C2=C1)C(O)=O

InChI Identifier

InChI=1S/C21H18ClNO8/c1-3-7(2)16(21(30)31)23-20(29)8-4-9-13(11(24)5-8)18(27)14-10(17(9)26)6-12(25)15(22)19(14)28/h4-7,16,24-25,28H,3H2,1-2H3,(H,23,29)(H,30,31)

InChI Key

WHACVUABXCQHBE-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 anthracenecarboxylic acids and derivatives. These are organic compounds containing a carboxylic acid group (or a derivative thereof) attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids and derivatives

Alternative Parents

Substituents

Anthracene carboxylic acid or derivatives
Hydroxyanthraquinone
Anthraquinone
9,10-anthraquinone
Isoleucine or derivatives
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxamide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aryl halide
Aryl chloride
Vinylogous acid
Secondary carboxylic acid amide
Ketone
Carboxamide group
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
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	5.18	ChemAxon
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	0.043	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.57 m³·mol⁻¹	ChemAxon
Polarizability	43.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

162815843

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid (NP0217797)

MOL for NP0217797 (2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid)

3D MOL for NP0217797 (2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid)

3D SDF for NP0217797 (2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid)

3D-SDF for NP0217797 (2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid)

PDB for NP0217797 (2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid)

3D PDB for NP0217797 (2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid)

SMILES for NP0217797 (2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid)

INCHI for NP0217797 (2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid)

Structure for NP0217797 (2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid)

3D Structure for NP0217797 (2-{[(6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracen-2-yl)(hydroxy)methylidene]amino}-3-methylpentanoic acid)