NP-MRD: Showing NP-Card for Actinomycetoquinone B (NP0351520)

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Record Information

Version

2.0

Created at

2025-09-10 20:25:01 UTC

Updated at

2025-09-12 00:02:25 UTC

NP-MRD ID

NP0351520

Natural Product DOI

https://doi.org/10.57994/4567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Actinomycetoquinone B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03172313362D          

 43 48  0  0  1  0            999 V2000
    4.2251    3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3052   -1.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7651   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -2.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936   -4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914   -5.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709   -4.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946   -5.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -6.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591   -6.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355   -5.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550   -4.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -2.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
 13 23  2  0  0  0  0
  8 24  1  1  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  2  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  2  0  0  0  0
 33 43  2  0  0  0  0
M  END


  Mrv2104 03172313362D          

 43 48  0  0  1  0            999 V2000
    4.2251    3.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.1466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3052   -1.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7651   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -2.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955   -3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9936   -4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914   -5.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709   -4.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946   -5.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -6.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9591   -6.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355   -5.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550   -4.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -2.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
 13 23  2  0  0  0  0
  8 24  1  1  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  2  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  2  0  0  0  0
 33 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC2=C(C(=O)C3=C(O)C=CC=C3C2=O)C2=C1C(=O)C=C(O2)[C@@](O)(CO)[C@H](O)COC(=O)C1=CC2=C(N1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C31H23NO11/c33-11-15-8-17-26(28(39)25-16(27(17)38)5-3-7-20(25)35)29-24(15)21(36)10-23(43-29)31(41,13-34)22(37)12-42-30(40)19-9-14-4-1-2-6-18(14)32-19/h1-10,22,32-35,37,41H,11-13H2/t22-,31-/m1/s1

> <INCHI_KEY>
IHRAFLXCRAJPSD-JPZYQRIQSA-N

> <FORMULA>
C31H23NO11

> <MOLECULAR_WEIGHT>
585.521

> <EXACT_MASS>
585.127110565

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
56.75251886026229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3,4-trihydroxy-3-[11-hydroxy-5-(hydroxymethyl)-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-2-yl]butyl 1H-indole-2-carboxylate

> <JCHEM_LOGP>
1.8362482553333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.127793041765452

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7853546926937724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.082585100576467

> <JCHEM_POLAR_SURFACE_AREA>
203.67999999999998

> <JCHEM_REFRACTIVITY>
151.43359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2,3,4-trihydroxy-3-[11-hydroxy-5-(hydroxymethyl)-4,7,12-trioxo-1-oxatetraphen-2-yl]butyl 1H-indole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-23         0                                  
HETATM    1  O   UNK     0       7.887   6.300   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.391   4.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.383  -0.394   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.399  -2.140   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.903  -3.595   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.895  -4.760   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.415  -3.887   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.919  -5.342   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.432  -5.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.936  -7.088   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.055  -8.351   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.984  -9.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.439  -9.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.603 -10.083   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.312 -11.596   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.857 -12.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.693 -11.091   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      15.409  -7.535   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      14.440  -4.469   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.854  -1.636   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.944  -2.644   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.653  -4.157   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.407   3.098   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.342  -2.140   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9   24   25                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   17   14                                                       
CONECT   23   13                                                            
CONECT   24    8                                                            
CONECT   25    8   26                                                       
CONECT   26   25                                                            
CONECT   27    7   28                                                       
CONECT   28   27    4   29                                                  
CONECT   29   28                                                            
CONECT   30    3   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31    5   33                                                  
CONECT   33   32   34   43                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40   31   42                                                  
CONECT   42   41                                                            
CONECT   43   33                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₃NO₁₁

Average Mass

585.5210 Da

Monoisotopic Mass

585.12711 Da

IUPAC Name

(2R,3R)-2,3,4-trihydroxy-3-[11-hydroxy-5-(hydroxymethyl)-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-2-yl]butyl 1H-indole-2-carboxylate

Traditional Name

(2R,3R)-2,3,4-trihydroxy-3-[11-hydroxy-5-(hydroxymethyl)-4,7,12-trioxo-1-oxatetraphen-2-yl]butyl 1H-indole-2-carboxylate

CAS Registry Number

Not Available

SMILES

OCC1=CC2=C(C(=O)C3=C(O)C=CC=C3C2=O)C2=C1C(=O)C=C(O2)[C@@](O)(CO)[C@H](O)COC(=O)C1=CC2=C(N1)C=CC=C2

InChI Identifier

InChI=1S/C31H23NO11/c33-11-15-8-17-26(28(39)25-16(27(17)38)5-3-7-20(25)35)29-24(15)21(36)10-23(43-29)31(41,13-34)22(37)12-42-30(40)19-9-14-4-1-2-6-18(14)32-19/h1-10,22,32-35,37,41H,11-13H2/t22-,31-/m1/s1

InChI Key

IHRAFLXCRAJPSD-JPZYQRIQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	cdroberts3@wisc.edu	University of Wisconsin Madison	Chris Roberts	2025-09-10	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	cdroberts3@wisc.edu	University of Wisconsin Madison	Chris Roberts	2025-09-10	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	cdroberts3@wisc.edu	University of Wisconsin Madison	Chris Roberts	2025-09-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	cdroberts3@wisc.edu	University of Wisconsin Madison	Chris Roberts	2025-09-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	cdroberts3@wisc.edu	University of Wisconsin Madison	Chris Roberts	2025-09-10	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
Actinomycetospora WMMD1143		Not Available

Chemical Taxonomy

Classification

Not classified

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	1.84	ChemAxon
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.43 m³·mol⁻¹	ChemAxon
Polarizability	56.75 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	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

Showing NP-Card for Actinomycetoquinone B (NP0351520)

MOL for NP0351520 (Actinomycetoquinone B)

3D MOL for NP0351520 (Actinomycetoquinone B)

3D SDF for NP0351520 (Actinomycetoquinone B)

3D-SDF for NP0351520 (Actinomycetoquinone B)

PDB for NP0351520 (Actinomycetoquinone B)

3D PDB for NP0351520 (Actinomycetoquinone B)

SMILES for NP0351520 (Actinomycetoquinone B)

INCHI for NP0351520 (Actinomycetoquinone B)

Structure for NP0351520 (Actinomycetoquinone B)

3D Structure for NP0351520 (Actinomycetoquinone B)