NP-MRD: Showing NP-Card for hedamycin (NP0164920)

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Record Information

Version

2.0

Created at

2022-09-02 23:54:07 UTC

Updated at

2022-09-02 23:54:07 UTC

NP-MRD ID

NP0164920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hedamycin

Description

Hedamycin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Hedamycin is a very strong basic compound (based on its pKa). hedamycin is found in Streptomyces griseoruber. Hedamycin is an antibiotic with anticancer activity.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520152D          

 54 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
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 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
M  END


  Mrv1533004191520152D          

 54 61  0  0  0  0            999 V2000
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   -1.6203   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -5.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -6.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -7.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -6.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -6.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1604   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8101   -1.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512   -1.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -2.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   -4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -5.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -1.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    0.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171    0.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 14 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 12 46  1  0  0  0  0
 29 46  2  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC1C1OC1(C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C(O)=C(C=C4C4CC(C(O)C(C)O4)N(C)C)C4CC(C)(C(O)C(C)O4)N(C)C)C(=O)C3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3

> <INCHI_KEY>
RZOFHOWMWMTHDX-UHFFFAOYSA-N

> <FORMULA>
C41H50N2O11

> <MOLECULAR_WEIGHT>
746.854

> <EXACT_MASS>
746.341460438

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
81.18330806950313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.32015193905021

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.743779654283685

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.990836982895254

> <JCHEM_PKA_STRONGEST_BASIC>
8.259639688588354

> <JCHEM_POLAR_SURFACE_AREA>
171.13000000000002

> <JCHEM_REFRACTIVITY>
199.7371

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hedamycin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -4.537 -11.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.024 -10.817   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.520  -9.361   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.008  -9.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -10.234   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.504 -11.690   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.016 -11.981   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.520 -13.436   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.504 -12.854   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.000 -14.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.016 -12.563   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.504  -7.615   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.512  -6.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.008  -4.996   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.016  -3.832   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.529  -4.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.537  -2.959   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.508  -4.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.033  -1.503   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.041  -0.339   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.520  -1.212   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.016   0.243   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.512  -2.377   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -5.882  -2.210   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -5.906  -0.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.204  -3.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.504  -4.705   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.008  -3.250   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.512  -5.869   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.024  -5.578   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.529  -4.123   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.033  -6.742   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.545  -6.451   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.049  -4.996   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.561  -4.705   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.569  -5.869   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.065  -7.324   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.073  -8.488   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.553  -7.615   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.049  -9.070   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.057 -10.234   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.537  -9.361   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.529  -8.197   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.016  -8.488   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.512  -9.943   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.008  -7.324   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.065  -3.250   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.586  -3.493   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.720  -2.501   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.041  -1.710   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.790  -0.364   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.766   1.175   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.112   0.426   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.652   0.450   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13   46                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15                                                       
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   14   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   46                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   43                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   33   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   32   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   12   29                                                  
CONECT   47   35   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   47   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   53                                                       
CONECT   53   52   51   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₀N₂O₁₁

Average Mass

746.8540 Da

Monoisotopic Mass

746.34146 Da

IUPAC Name

10-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

Traditional Name

hedamycin

CAS Registry Number

Not Available

SMILES

CC1OC1C1OC1(C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C(O)=C(C=C4C4CC(C(O)C(C)O4)N(C)C)C4CC(C)(C(O)C(C)O4)N(C)C)C(=O)C3=C2O1

InChI Identifier

InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3

InChI Key

RZOFHOWMWMTHDX-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

Species Name	Source	Reference
Streptomyces griseoruber	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Naphthopyranone
Naphthopyran
Chromone
Benzopyran
1-benzopyran
Aryl ketone
Pyranone
Aralkylamine
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
1,2-aminoalcohol
Ketone
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.03	ALOGPS
logP	2.32	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.99	ChemAxon
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	171.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	199.74 m³·mol⁻¹	ChemAxon
Polarizability	81.18 Å³	ChemAxon
Number of Rings	8	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

C15759

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hedamycin

METLIN ID

Not Available

PubChem Compound

98033

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for hedamycin (NP0164920)

MOL for NP0164920 (hedamycin)

3D MOL for NP0164920 (hedamycin)

3D SDF for NP0164920 (hedamycin)

3D-SDF for NP0164920 (hedamycin)

PDB for NP0164920 (hedamycin)

3D PDB for NP0164920 (hedamycin)

SMILES for NP0164920 (hedamycin)

INCHI for NP0164920 (hedamycin)

Structure for NP0164920 (hedamycin)

3D Structure for NP0164920 (hedamycin)