NP-MRD: Showing NP-Card for 2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione (NP0226026)

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Record Information

Version

2.0

Created at

2022-09-06 04:56:29 UTC

Updated at

2022-09-06 04:56:29 UTC

NP-MRD ID

NP0226026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione

Description

2-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-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. 2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione is found in Psorospermum tenuifolium. 2-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9H,9'H,10H,10'H-[9,9'-bianthracene]-10,10'-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516512D          

 53 58  0  0  0  0            999 V2000
   -2.8579    0.0000    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 C   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
    0.0000    0.0000    0.0000 C   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
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 O   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
    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
    5.0013   -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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    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   -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
    7.1447    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
    4.2868    0.8250    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
    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
    5.0013    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
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    7.8592    2.0625    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
    8.5737    0.8250    0.0000 O   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
   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  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    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
    7.1447    0.8250    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
   -2.1434   -1.2375    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  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  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  2  0  0  0  0
 26 49  1  0  0  0  0
 37 49  1  0  0  0  0
 25 50  1  0  0  0  0
 14 50  1  0  0  0  0
 50 51  2  0  0  0  0
 10 51  1  0  0  0  0
  6 52  1  0  0  0  0
  2 53  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
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    0.1264    0.9319   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1081    0.6455   -3.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    1.4139   -4.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    0.8380   -5.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0833    1.7023   -6.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -0.4832   -5.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3818   -1.4249   -1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4536    2.0755   -5.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555    1.3154   -7.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1420    6.1191   -3.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
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 16 52  1  0
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M  END


  Mrv1533004171516512D          

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    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    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  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
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  8  9  1  0  0  0  0
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 41 42  1  0  0  0  0
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 45 46  1  0  0  0  0
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 41 48  1  0  0  0  0
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 26 49  1  0  0  0  0
 37 49  1  0  0  0  0
 25 50  1  0  0  0  0
 14 50  1  0  0  0  0
 50 51  2  0  0  0  0
 10 51  1  0  0  0  0
  6 52  1  0  0  0  0
  2 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCOC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O)C=C(OCC=C(C)C)C=C34)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H46O8/c1-23(2)9-8-10-25(5)12-14-53-29-20-33-39(31-16-27(7)18-35(47)41(31)45(51)43(33)37(49)22-29)38-30-15-26(6)17-34(46)40(30)44(50)42-32(38)19-28(21-36(42)48)52-13-11-24(3)4/h9,11-12,15-22,38-39,46-49H,8,10,13-14H2,1-7H3

> <INCHI_KEY>
WWPWBEAJXVPETE-UHFFFAOYSA-N

> <FORMULA>
C45H46O8

> <MOLECULAR_WEIGHT>
714.855

> <EXACT_MASS>
714.319268441

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
80.25501637105123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{4,5-dihydroxy-2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-10-oxo-9,10-dihydroanthracen-9-yl}-3-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-1,8-dihydroxy-6-methyl-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
7.14

> <JCHEM_LOGP>
12.802914503666665

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.563749015965177

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.11178242084459

> <JCHEM_PKA_STRONGEST_BASIC>
-4.585054383577055

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
211.68980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{4,5-dihydroxy-2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-10-oxo-9H-anthracen-9-yl}-3-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-1,8-dihydroxy-6-methyl-10H-anthracen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   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  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   52                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   51                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   50                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   26   50                                                  
CONECT   26   25   27   49                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   49                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   41   49                                                       
CONECT   49   48   26   37                                                  
CONECT   50   25   14   51                                                  
CONECT   51   50   10                                                       
CONECT   52    6                                                            
CONECT   53    2                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₄₆O₈

Average Mass

714.8550 Da

Monoisotopic Mass

714.31927 Da

IUPAC Name

10-{4,5-dihydroxy-2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-10-oxo-9,10-dihydroanthracen-9-yl}-3-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-1,8-dihydroxy-6-methyl-9,10-dihydroanthracen-9-one

Traditional Name

10-{4,5-dihydroxy-2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-10-oxo-9H-anthracen-9-yl}-3-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-1,8-dihydroxy-6-methyl-10H-anthracen-9-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCOC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C=C3C(C3C4=CC(C)=CC(O)=C4C(=O)C4=C(O)C=C(OCC=C(C)C)C=C34)C2=C1

InChI Identifier

InChI=1S/C45H46O8/c1-23(2)9-8-10-25(5)12-14-53-29-20-33-39(31-16-27(7)18-35(47)41(31)45(51)43(33)37(49)22-29)38-30-15-26(6)17-34(46)40(30)44(50)42-32(38)19-28(21-36(42)48)52-13-11-24(3)4/h9,11-12,15-22,38-39,46-49H,8,10,13-14H2,1-7H3

InChI Key

WWPWBEAJXVPETE-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
Psorospermum tenuifolium	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
Monoterpenoid
Aromatic monoterpenoid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Ketone
Ether
Organic oxygen compound
Organic oxide
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	7.14	ALOGPS
logP	12.8	ChemAxon
logS	-6.1	ALOGPS
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	10	ChemAxon
Refractivity	211.69 m³·mol⁻¹	ChemAxon
Polarizability	80.26 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione (NP0226026)

MOL for NP0226026 (2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D MOL for NP0226026 (2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D SDF for NP0226026 (2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D-SDF for NP0226026 (2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

PDB for NP0226026 (2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D PDB for NP0226026 (2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

SMILES for NP0226026 (2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

INCHI for NP0226026 (2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

Structure for NP0226026 (2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione)

3D Structure for NP0226026 (2-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-4,4',5,5'-tetrahydroxy-2',7-dimethyl-7'-[(3-methylbut-2-en-1-yl)oxy]-9h,9'h-[9,9'-bianthracene]-10,10'-dione)