NP-MRD: Showing NP-Card for (2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid (NP0169839)

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Record Information

Version

2.0

Created at

2022-09-03 05:51:45 UTC

Updated at

2022-09-03 05:51:45 UTC

NP-MRD ID

NP0169839

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid

Description

(2Z)-3-[(5R,5'R,6S,6'S)-5'-[(1Z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoic acid belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. (2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid is found in Streptomyces spectabilis. Based on a literature review very few articles have been published on (2Z)-3-[(5R,5'R,6S,6'S)-5'-[(1Z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207512D          

 52 57  0  0  1  0            999 V2000
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 13 61  1  0
 42 79  1  0
 45 80  1  0
 49 81  1  0
 49 82  1  0
 51 83  1  0
 51 84  1  0
 51 85  1  0
 52 86  1  0
 26 66  1  0
 23 65  1  0
 19 64  1  0
 17 63  1  0
 16 62  1  0
 33 73  1  6
 40 76  1  0
 40 77  1  0
 40 78  1  0
 35 74  1  0
 38 75  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
 29 67  1  0
 29 68  1  0
M  END


  Mrv1652309032207512D          

 52 57  0  0  1  0            999 V2000
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   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
   -1.4289   -4.9500    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
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0993   -7.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -8.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8258   -5.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385   -4.6629    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  3  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  9 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
  8 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0169839

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C(=C/C(O)=O)[C@@H]1C2=CC3=CC=C(C(O)=C3C(O)=C2C(=O)C[C@]1(C)O)C1=C(O)C2=C(O)C3=C(C=C2C=C1)[C@@H](\C(OC)=C\C(O)=O)[C@@](C)(O)CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H34O14/c1-37(49)13-21(39)29-19(31(37)23(51-3)11-25(41)42)9-15-5-7-17(33(45)27(15)35(29)47)18-8-6-16-10-20-30(36(48)28(16)34(18)46)22(40)14-38(2,50)32(20)24(52-4)12-26(43)44/h5-12,31-32,45-50H,13-14H2,1-4H3,(H,41,42)(H,43,44)/b23-11-,24-12-/t31-,32-,37-,38-/m0/s1

> <INCHI_KEY>
ORXVKHNPIHZPEJ-IPIOCVQCSA-N

> <FORMULA>
C38H34O14

> <MOLECULAR_WEIGHT>
714.676

> <EXACT_MASS>
714.194855775

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
72.9855154049539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[(5R,5'R,6S,6'S)-5'-[(1Z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.919095588666667

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.273704686282819

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6718063346947942

> <JCHEM_PKA_STRONGEST_BASIC>
-5.788130520272802

> <JCHEM_POLAR_SURFACE_AREA>
248.57999999999996

> <JCHEM_REFRACTIVITY>
187.12500000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[(5R,5'R,6S,6'S)-5'-[(1Z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,7H,7'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.519 -13.593   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.529 -15.307   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.875  -9.956   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.152  -8.704   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   50                                                  
CONECT    9    8   10   46                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   43                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24   15   26                                                  
CONECT   26   25                                                            
CONECT   27   21   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   20   34                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39                                                            
CONECT   41   14   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   11   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    9   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49    8   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2Z)-3-[(5R,5'r,6S,6's)-5'-[(1Z)-2-Carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[2,2'-bianthracene]-5-yl]-3-methoxyprop-2-enoate	Generator

Chemical Formula

C₃₈H₃₄O₁₄

Average Mass

714.6760 Da

Monoisotopic Mass

714.19486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO\C(=C/C(O)=O)[C@@H]1C2=CC3=CC=C(C(O)=C3C(O)=C2C(=O)C[C@]1(C)O)C1=C(O)C2=C(O)C3=C(C=C2C=C1)[C@@H](\C(OC)=C\C(O)=O)[C@@](C)(O)CC3=O

InChI Identifier

InChI=1S/C38H34O14/c1-37(49)13-21(39)29-19(31(37)23(51-3)11-25(41)42)9-15-5-7-17(33(45)27(15)35(29)47)18-8-6-16-10-20-30(36(48)28(16)34(18)46)22(40)14-38(2,50)32(20)24(52-4)12-26(43)44/h5-12,31-32,45-50H,13-14H2,1-4H3,(H,41,42)(H,43,44)/b23-11-,24-12-/t31-,32-,37-,38-/m0/s1

InChI Key

ORXVKHNPIHZPEJ-IPIOCVQCSA-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 spectabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
1-naphthol
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Vinylogous ester
Vinylogous acid
Tertiary alcohol
Ketone
Carboxylic acid derivative
Carboxylic acid
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	3.24	ALOGPS
logS	-4.8	ALOGPS

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

163185625

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid (NP0169839)

MOL for NP0169839 ((2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid)

3D MOL for NP0169839 ((2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid)

3D SDF for NP0169839 ((2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid)

3D-SDF for NP0169839 ((2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid)

PDB for NP0169839 ((2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid)

3D PDB for NP0169839 ((2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid)

SMILES for NP0169839 ((2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid)

INCHI for NP0169839 ((2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid)

Structure for NP0169839 ((2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid)

3D Structure for NP0169839 ((2z)-3-[(5r,5'r,6s,6's)-5'-[(1z)-2-carboxy-1-methoxyeth-1-en-1-yl]-1,1',6,6',9,9'-hexahydroxy-6,6'-dimethyl-8,8'-dioxo-5h,5'h,7h,7'h-[2,2'-bianthracen]-5-yl]-3-methoxyprop-2-enoic acid)