NP-MRD: Showing NP-Card for kebanmycin D (NP0333310)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-05-28 17:12:13 UTC

Updated at

2024-11-01 01:36:07 UTC

NP-MRD ID

NP0333310

Natural Product DOI

https://doi.org/10.57994/2669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kebanmycin D

Description

Kebanmycin D belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review very few articles have been published on kebanmycin D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02092319482D          

 37 41  0  0  0  0            999 V2000
   -1.9034   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -3.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -4.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -4.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358   -3.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   -2.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -4.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100   -4.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0045   -4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971   -4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -5.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -5.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -6.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -6.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -5.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -6.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -6.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -5.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -5.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -6.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -3.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -5.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -6.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -4.7663    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
  3  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  2  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
 28 30  2  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 33  2  0  0  0  0
  4 34  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  2 37  1  0  0  0  0
M  END


  Mrv2104 02092319482D          

 37 41  0  0  0  0            999 V2000
   -1.9034   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -3.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -4.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653   -4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -4.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524   -4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -3.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358   -3.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   -2.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229   -4.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6174   -4.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100   -4.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0045   -4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971   -4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4192   -5.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -5.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -6.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2487   -6.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -5.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -6.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634   -6.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -5.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745   -5.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -6.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -3.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -5.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -6.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071   -4.7663    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
  3  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  2  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
 28 30  2  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 33  2  0  0  0  0
  4 34  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)CC1=C(C(O)=O)C(O)=C2C(CCC3=C2C=C2C(=O)C4=C(C(O)=CC(O)=C4)C(=O)C2=C3O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O9/c1-2-3-13(29)7-12-6-11-4-5-15-16(20(11)26(34)21(12)28(36)37)10-18-23(25(15)33)27(35)22-17(24(18)32)8-14(30)9-19(22)31/h6,8-10,30-31,33-34H,2-5,7H2,1H3,(H,36,37)

> <INCHI_KEY>
MZEFFODFPGBVNO-UHFFFAOYSA-N

> <FORMULA>
C28H22O9

> <MOLECULAR_WEIGHT>
502.475

> <EXACT_MASS>
502.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
51.4046023218082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7,9,11-tetrahydroxy-8,13-dioxo-3-(2-oxopentyl)-5H,6H,8H,13H-naphtho[1,2-b]anthracene-2-carboxylic acid

> <JCHEM_LOGP>
6.634848258

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.282264880782866

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6837780327502405

> <JCHEM_PKA_STRONGEST_BASIC>
-5.359864455018831

> <JCHEM_POLAR_SURFACE_AREA>
169.42999999999998

> <JCHEM_REFRACTIVITY>
133.83379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,7,9,11-tetrahydroxy-8,13-dioxo-3-(2-oxopentyl)-5H,6H-naphtho[1,2-b]anthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-FEB-23         0                                  
HETATM    1  O   UNK     0      -3.553  -6.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.443  -7.402   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.964  -6.975   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.146  -8.043   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.625  -7.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.735  -8.684   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.215  -8.256   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.324  -9.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.804  -8.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.174  -7.402   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.064  -6.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.654  -6.975   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.023  -5.480   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.503  -5.053   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.914  -4.412   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.763  -8.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.243  -7.616   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.352  -8.684   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.832  -8.256   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.942  -9.324   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.421  -8.897   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.983 -10.178   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.393  -9.538   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.914  -9.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.544 -11.460   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.064 -11.887   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.955 -10.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.475 -11.246   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.105 -12.741   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.365 -10.178   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.886 -10.606   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.516 -12.101   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.995  -6.121   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.224  -9.538   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.704  -9.965   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.073 -11.460   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.813  -8.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   18                                                            
CONECT   23   16   24                                                       
CONECT   24   23    9   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27    8   26   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    6   31                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31                                                            
CONECT   33    5                                                            
CONECT   34    4   31   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    2                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₂O₉

Average Mass

502.4750 Da

Monoisotopic Mass

502.12638 Da

IUPAC Name

1,7,9,11-tetrahydroxy-8,13-dioxo-3-(2-oxopentyl)-5H,6H,8H,13H-naphtho[1,2-b]anthracene-2-carboxylic acid

Traditional Name

1,7,9,11-tetrahydroxy-8,13-dioxo-3-(2-oxopentyl)-5H,6H-naphtho[1,2-b]anthracene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCC(=O)CC1=C(C(O)=O)C(O)=C2C(CCC3=C2C=C2C(=O)C4=C(C(O)=CC(O)=C4)C(=O)C2=C3O)=C1

InChI Identifier

InChI=1S/C28H22O9/c1-2-3-13(29)7-12-6-11-4-5-15-16(20(11)26(34)21(12)28(36)37)10-18-23(25(15)33)27(35)22-17(24(18)32)8-14(30)9-19(22)31/h6,8-10,30-31,33-34H,2-5,7H2,1H3,(H,36,37)

InChI Key

MZEFFODFPGBVNO-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	wzhang@scsio.ac.cn	South China Sea Institute of Oceanology, CAS	Wenjun Zhang	2024-05-28	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces SCSIO 40068		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
Diterpenoid
Hydroxyanthraquinone
1,4-anthraquinone
9,10-anthraquinone
Phenanthrene
Anthracene
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
Salicylic acid or derivatives
Hydroxybenzoic acid
Aryl ketone
1-carboxy-2-haloaromatic compound
Quinomethane
O-quinomethane
M-quinomethane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Short-chain hydroxy acid
Hydroxy fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Alpha-branched alpha,beta-unsaturated-ketone
Unsaturated fatty acid
Beta-hydroxy ketone
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	6.63	ChemAxon
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.83 m³·mol⁻¹	ChemAxon
Polarizability	51.4 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	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for kebanmycin D (NP0333310)

MOL for NP0333310 (kebanmycin D)

3D MOL for NP0333310 (kebanmycin D)

3D SDF for NP0333310 (kebanmycin D)

3D-SDF for NP0333310 (kebanmycin D)

PDB for NP0333310 (kebanmycin D)

3D PDB for NP0333310 (kebanmycin D)

SMILES for NP0333310 (kebanmycin D)

INCHI for NP0333310 (kebanmycin D)

Structure for NP0333310 (kebanmycin D)

3D Structure for NP0333310 (kebanmycin D)