NP-MRD: Showing NP-Card for (9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione (NP0217385)

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Record Information

Version

2.0

Created at

2022-09-05 17:43:09 UTC

Updated at

2022-09-05 17:43:09 UTC

NP-MRD ID

NP0217385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione

Description

(9R,9'S)-2,2'-bis({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. (9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione is found in Cratoxylum formosum, Psorospermum febrifugum, Psorospermum tenuifolium, Vismia guineensis and Vismia orientalis. Based on a literature review very few articles have been published on (9R,9'S)-2,2'-bis({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219432D          

 58 63  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    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   -0.4125    0.0000 C   0  0  0  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
    7.8592   -0.4125    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
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   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
    5.0013    1.2375    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
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -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
    6.4302   -0.4125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   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
    4.2868   -1.6500    0.0000 C   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.7145   -0.4125    0.0000 C   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
    0.0000   -1.6500    0.0000 C   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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    2.1434    2.0625    0.0000 C   0  0  0  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
    3.5724    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
    4.2868    3.3000    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
  2  4  2  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 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
 35 47  1  0  0  0  0
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 31 48  1  0  0  0  0
 20 48  1  0  0  0  0
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 49 50  2  0  0  0  0
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 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
 16 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
    9.4490    4.0301   -2.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2474    4.7873   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0905    1.9885   -2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7195    1.4403   -2.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    1.6044   -2.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0066    0.2854    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -0.3567    1.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2834   -1.7318    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -1.0337    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9355    2.3931   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9360    1.7789    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475    2.8946   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3344    4.0202   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8786    5.2510   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5190    5.7420    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0369    7.0053    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5493    6.2987   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 78  1  0
M  END


  Mrv1652309052219432D          

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 16 57  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0217385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3[C@H]([C@@H]3C4=CC(C)=CC(O)=C4C(=O)C4=C(O)C=C(OC\C=C(/C)CCC=C(C)C)C=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C50H54O8/c1-27(2)11-9-13-29(5)15-17-57-33-23-37-43(35-19-31(7)21-39(51)45(35)49(55)47(37)41(53)25-33)44-36-20-32(8)22-40(52)46(36)50(56)48-38(44)24-34(26-42(48)54)58-18-16-30(6)14-10-12-28(3)4/h11-12,15-16,19-26,43-44,51-54H,9-10,13-14,17-18H2,1-8H3/b29-15+,30-16+/t43-,44+

> <INCHI_KEY>
XBUDJYQWKSZGTP-BKQXBYFJSA-N

> <FORMULA>
C50H54O8

> <MOLECULAR_WEIGHT>
782.974

> <EXACT_MASS>
782.381868699

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
89.54871393909053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,9'S)-2,2'-bis({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione

> <JCHEM_LOGP>
14.462628778666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.563748957375934

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.11178235494417

> <JCHEM_PKA_STRONGEST_BASIC>
-4.585054792420851

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
235.49240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9R,9'S)-2,2'-bis({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9H,9'H-[9,9'-bianthracene]-10,10'-dione

> <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  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  -0.770   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      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.002   6.160   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   57                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17   20   49                                                  
CONECT   20   19   21   48                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   48                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   35   48                                                       
CONECT   48   47   31   20                                                  
CONECT   49   19   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   49   57                                                  
CONECT   57   56   16   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₅₄O₈

Average Mass

782.9740 Da

Monoisotopic Mass

782.38187 Da

IUPAC Name

(9R,9'S)-2,2'-bis({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione

Traditional Name

(9R,9'S)-2,2'-bis({[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9H,9'H-[9,9'-bianthracene]-10,10'-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3[C@H]([C@@H]3C4=CC(C)=CC(O)=C4C(=O)C4=C(O)C=C(OC\C=C(/C)CCC=C(C)C)C=C34)C2=C1

InChI Identifier

InChI=1S/C50H54O8/c1-27(2)11-9-13-29(5)15-17-57-33-23-37-43(35-19-31(7)21-39(51)45(35)49(55)47(37)41(53)25-33)44-36-20-32(8)22-40(52)46(36)50(56)48-38(44)24-34(26-42(48)54)58-18-16-30(6)14-10-12-28(3)4/h11-12,15-16,19-26,43-44,51-54H,9-10,13-14,17-18H2,1-8H3/b29-15+,30-16+/t43-,44+

InChI Key

XBUDJYQWKSZGTP-BKQXBYFJSA-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
Cratoxylum formosum	LOTUS Database	35616633
Psorospermum febrifugum	LOTUS Database	35616633
Psorospermum tenuifolium	LOTUS Database	35616633
Vismia guineensis	LOTUS Database	35616633
Vismia orientalis	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
Aromatic monoterpenoid
Monoterpenoid
Aryl ketone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Vinylogous acid
Ketone
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	14.46	ChemAxon
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	235.49 m³·mol⁻¹	ChemAxon
Polarizability	89.55 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

9356982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11181897

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione (NP0217385)

MOL for NP0217385 ((9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D MOL for NP0217385 ((9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D SDF for NP0217385 ((9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D-SDF for NP0217385 ((9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

PDB for NP0217385 ((9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D PDB for NP0217385 ((9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

SMILES for NP0217385 ((9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

INCHI for NP0217385 ((9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

Structure for NP0217385 ((9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D Structure for NP0217385 ((9r,9's)-2,2'-bis({[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy})-4,4',5,5'-tetrahydroxy-7,7'-dimethyl-9h,9'h-[9,9'-bianthracene]-10,10'-dione)