NP-MRD: Showing NP-Card for (1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate (NP0208258)

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Record Information

Version

2.0

Created at

2022-09-05 05:11:12 UTC

Updated at

2022-09-05 05:11:12 UTC

NP-MRD ID

NP0208258

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate

Description

21027-31-6 Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. (1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate is found in Streptomyces shiodaensis. Based on a literature review very few articles have been published on 21027-31-6.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207112D          

 53 59  0  0  1  0            999 V2000
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    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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  6 58  1  0
  6 59  1  0
  6 60  1  0
  5 57  1  6
  1 54  1  0
  1 55  1  0
  1 56  1  0
  7 61  1  1
 12 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 20 68  1  0
 21 69  1  0
 51 89  1  0
 24 70  1  0
 25 71  1  0
 30 73  1  6
 31 74  1  0
 29 72  1  0
 47 87  1  0
 47 88  1  0
 45 83  1  0
 45 84  1  0
 45 85  1  0
 46 86  1  0
 37 75  1  6
 38 76  1  1
 39 77  1  0
 39 78  1  0
 39 79  1  0
 42 80  1  0
 42 81  1  0
 42 82  1  0
M  END


  Mrv1652309052207112D          

 53 59  0  0  1  0            999 V2000
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8271   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398   -0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  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    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  1  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    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4323    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.9192    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
  9 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 32 48  1  0  0  0  0
 48 49  2  0  0  0  0
 22 50  2  0  0  0  0
 18 50  1  0  0  0  0
 50 51  1  0  0  0  0
 19 52  1  0  0  0  0
  8 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0208258

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](OC(C)=O)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)C1=C(C=CC(=C1O)C1=CC=C3C(=O)[C@]45O[C@@]4([C@H](O)C3=C1O)C(=O)C[C@](C)(O)[C@@H]5[C@@H](C)OC(C)=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H36O15/c1-13(51-15(3)39)27-26-25(21(41)11-35(27,5)49)31(46)23-19(30(26)45)9-7-17(28(23)43)18-8-10-20-24(29(18)44)34(48)37-22(42)12-36(6,50)32(14(2)52-16(4)40)38(37,53-37)33(20)47/h7-10,13-14,27,32,34,43-44,48-50H,11-12H2,1-6H3/t13-,14-,27-,32+,34-,35+,36+,37-,38+/m1/s1

> <INCHI_KEY>
CDCASSWJFPXXOL-GPNKVXPGSA-N

> <FORMULA>
C38H36O15

> <MOLECULAR_WEIGHT>
732.691

> <EXACT_MASS>
732.205420459

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
73.49263870331966

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(1R,2R,10R,11S,12S)-5-[(5S,6S)-5-[(1R)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,6,7,8,9,10-hexahydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-11-yl]ethyl acetate

> <JCHEM_LOGP>
1.137257101333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.893960086305699

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.048258725699351

> <JCHEM_PKA_STRONGEST_BASIC>
-3.054228654157752

> <JCHEM_POLAR_SURFACE_AREA>
251.62999999999994

> <JCHEM_REFRACTIVITY>
179.73490000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1R,2R,10R,11S,12S)-5-[(5S,6S)-5-[(1R)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-11-yl]ethyl acetate

> <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      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.211  -0.054   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      19.488  -1.306   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.670   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.807   5.297   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.183   3.583   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   52                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   50                                                  
CONECT   19   18   20   52                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   50                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   48                                             
CONECT   33   32   34                                                       
CONECT   34   33   32   35   37                                             
CONECT   35   34   26   36                                                  
CONECT   36   35                                                            
CONECT   37   34   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   37   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   48                                                       
CONECT   48   47   32   49                                                  
CONECT   49   48                                                            
CONECT   50   22   18   51                                                  
CONECT   51   50                                                            
CONECT   52   19    8   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₆O₁₅

Average Mass

732.6910 Da

Monoisotopic Mass

732.20542 Da

IUPAC Name

(1R)-1-[(1R,2R,10R,11S,12S)-5-[(5S,6S)-5-[(1R)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,6,7,8,9,10-hexahydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-11-yl]ethyl acetate

Traditional Name

(1R)-1-[(1R,2R,10R,11S,12S)-5-[(5S,6S)-5-[(1R)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-11-yl]ethyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H](OC(C)=O)[C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=O)C1=C(C=CC(=C1O)C1=CC=C3C(=O)[C@]45O[C@@]4([C@H](O)C3=C1O)C(=O)C[C@](C)(O)[C@@H]5[C@@H](C)OC(C)=O)C2=O

InChI Identifier

InChI=1S/C38H36O15/c1-13(51-15(3)39)27-26-25(21(41)11-35(27,5)49)31(46)23-19(30(26)45)9-7-17(28(23)43)18-8-10-20-24(29(18)44)34(48)37-22(42)12-36(6,50)32(14(2)52-16(4)40)38(37,53-37)33(20)47/h7-10,13-14,27,32,34,43-44,48-50H,11-12H2,1-6H3/t13-,14-,27-,32+,34-,35+,36+,37-,38+/m1/s1

InChI Key

CDCASSWJFPXXOL-GPNKVXPGSA-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 shiodaensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
Anthracene
Tetralin
Quinone
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Cyclohexenone
Oxepane
Benzenoid
Dicarboxylic acid or derivatives
Tertiary alcohol
Vinylogous acid
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen 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	1.14	ChemAxon
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	251.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	179.73 m³·mol⁻¹	ChemAxon
Polarizability	73.49 Å³	ChemAxon
Number of Rings	7	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

101710281

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate (NP0208258)

MOL for NP0208258 ((1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

3D MOL for NP0208258 ((1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

3D SDF for NP0208258 ((1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

3D-SDF for NP0208258 ((1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

PDB for NP0208258 ((1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

3D PDB for NP0208258 ((1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

SMILES for NP0208258 ((1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

INCHI for NP0208258 ((1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

Structure for NP0208258 ((1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)

3D Structure for NP0208258 ((1r)-1-[(1r,2r,10r,11s,12s)-5-[(5s,6s)-5-[(1r)-1-(acetyloxy)ethyl]-1,6-dihydroxy-6-methyl-8,9,10-trioxo-5,7-dihydroanthracen-2-yl]-2,4,12-trihydroxy-12-methyl-9,14-dioxo-15-oxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]pentadeca-3,5,7-trien-11-yl]ethyl acetate)