NP-MRD: Showing NP-Card for 2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione (NP0210293)

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Record Information

Version

2.0

Created at

2022-09-05 08:02:13 UTC

Updated at

2022-09-05 08:02:13 UTC

NP-MRD ID

NP0210293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione

Description

Cratoxyarborequinone A belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione is found in Cratoxylum sumatranum. Based on a literature review very few articles have been published on Cratoxyarborequinone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210022D          

 53 57  0  0  0  0            999 V2000
    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 O   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
    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 O   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
    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
    6.9152   -1.0799    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -2.4750    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
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    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
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    0.7145   -1.2375    0.0000 O   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
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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  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  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 31 40  2  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 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
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

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 37 38  1  0
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 31 40  2  0
 40 41  1  0
  6 42  1  0
 42 43  2  0
 42 44  1  0
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  9  3  1  0
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 39 34  1  0
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  1 55  1  0
  1 56  1  0
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 36 89  1  0
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 41 93  1  0
 46 94  1  0
 47 95  1  0
 49 96  1  0
 49 97  1  0
 49 98  1  0
 50 99  1  0
M  END


  Mrv1652309052210022D          

 53 57  0  0  0  0            999 V2000
    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 O   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
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    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 O   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
    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
    6.9152   -1.0799    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   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
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    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    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
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    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
    5.0013   -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   -2.4750    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
    3.5724   -3.7125    0.0000 C   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
    4.2868   -4.9500    0.0000 C   0  0  0  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
    2.8579   -4.1250    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
    3.4663   -1.7362    0.0000 O   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
    2.1434   -1.2375    0.0000 O   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
    0.7145   -1.2375    0.0000 O   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
    0.0000    0.8250    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
    0.7145    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  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  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  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  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 31 40  2  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 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
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0210293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(O)=C1C(CC(C)C)C1=C(OC\C=C(/C)CCC=C(C)C)C=C(O)C(C(=O)C3=CC=CC=C3)=C1O)C(=O)C1=C(O)C=C(C)C=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H46O9/c1-23(2)12-11-13-25(5)16-17-53-34-22-32(46)39(40(47)27-14-9-8-10-15-27)44(51)37(34)28(18-24(3)4)36-33(52-7)21-30-38(43(36)50)42(49)35-29(41(30)48)19-26(6)20-31(35)45/h8-10,12,14-16,19-22,24,28,45-46,50-51H,11,13,17-18H2,1-7H3/b25-16+

> <INCHI_KEY>
RVMDRFGVGIPJRT-PCLIKHOPSA-N

> <FORMULA>
C44H46O9

> <MOLECULAR_WEIGHT>
718.843

> <EXACT_MASS>
718.314183061

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
79.86026537581049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione

> <JCHEM_LOGP>
12.537806597666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.048237249462552

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.156039645455634

> <JCHEM_PKA_STRONGEST_BASIC>
-4.578415398201373

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
208.57489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-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       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.908  -2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -5.390   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       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.471  -3.241   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7   42                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   40                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   16   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   40                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   31   15   41                                                  
CONECT   41   40                                                            
CONECT   42    6   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   51                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   44   52                                                  
CONECT   52   51    5   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₄₆O₉

Average Mass

718.8430 Da

Monoisotopic Mass

718.31418 Da

IUPAC Name

2-[1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

2-[1-(3-benzoyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1C(CC(C)C)C1=C(OC\C=C(/C)CCC=C(C)C)C=C(O)C(C(=O)C3=CC=CC=C3)=C1O)C(=O)C1=C(O)C=C(C)C=C1C2=O

InChI Identifier

InChI=1S/C44H46O9/c1-23(2)12-11-13-25(5)16-17-53-34-22-32(46)39(40(47)27-14-9-8-10-15-27)44(51)37(34)28(18-24(3)4)36-33(52-7)21-30-38(43(36)50)42(49)35-29(41(30)48)19-26(6)20-31(35)45/h8-10,12,14-16,19-22,24,28,45-46,50-51H,11,13,17-18H2,1-7H3/b25-16+

InChI Key

RVMDRFGVGIPJRT-PCLIKHOPSA-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 sumatranum	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Benzophenone
Aryl-phenylketone
Diphenylmethane
Aromatic monoterpenoid
Monoterpenoid
Phenoxy compound
Benzoyl
Anisole
Aryl ketone
Resorcinol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Vinylogous acid
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	12.54	ChemAxon
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	208.57 m³·mol⁻¹	ChemAxon
Polarizability	79.86 Å³	ChemAxon
Number of Rings	5	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

C00044666

Chemspider ID

9083974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10908715

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione (NP0210293)

MOL for NP0210293 (2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione)

3D MOL for NP0210293 (2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione)

3D SDF for NP0210293 (2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione)

3D-SDF for NP0210293 (2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione)

PDB for NP0210293 (2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione)

3D PDB for NP0210293 (2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione)

SMILES for NP0210293 (2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione)

INCHI for NP0210293 (2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione)

Structure for NP0210293 (2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione)

3D Structure for NP0210293 (2-[1-(3-benzoyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxyphenyl)-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione)