NP-MRD: Showing NP-Card for 1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone (NP0152192)

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Record Information

Version

2.0

Created at

2022-09-02 08:37:29 UTC

Updated at

2022-09-02 08:37:29 UTC

NP-MRD ID

NP0152192

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone

Description

1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone is found in Spatangus purpureus.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210372D          

 35 39  0  0  0  0            999 V2000
    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
    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 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
    4.2868    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 O   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
    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
    7.1447    0.8250    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
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   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
    6.4302   -1.2375    0.0000 O   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
    5.0013   -0.4125    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
    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
   -0.7145   -0.4125    0.0000 O   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 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
    0.7145    2.0625    0.0000 O   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  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 27 28  1  0  0  0  0
 27 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
 31 33  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.3460   -1.0774    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -1.0669    0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -0.5680    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463    0.4425   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    1.0941   -1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    0.7332   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.2792    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722   -0.6598    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.6215    1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    0.0262   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345   -0.3430    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163   -1.3735    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242    0.3492   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -0.0217   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    1.3948   -1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0551    2.0922   -1.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    1.7557   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    2.7988   -2.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    1.0762   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2191    1.4449   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197    2.4024   -2.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    0.9008   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    1.8602   -1.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    0.2295   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1291    0.6640   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071    1.7040   -1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -0.0434   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5024    0.3513   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0008   -1.0976    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0726   -1.7890    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -1.5003    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792   -2.5599    1.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -0.8299    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -1.2845    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -2.2539    1.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140   -0.3104    2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -0.8086    2.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -2.0513    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -2.1167    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -1.9905    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -0.7988    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9306    2.8559   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268    3.3760   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865    2.3350   -2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6584    1.1251   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0161   -1.5022    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469   -3.0641    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3 34  1  0
 34 35  2  0
 34 33  1  0
 33 31  2  0
 31 32  1  0
 31 29  1  0
 29 30  1  0
 29 27  2  0
 27 28  1  0
 27 25  1  0
 25 26  1  0
 25 24  2  0
 24 22  1  0
 22 23  2  0
  6 20  1  0
 20 21  2  0
 20 19  1  0
 19 17  2  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 13  2  0
 13 14  1  0
 13 11  1  0
 11 12  1  0
 11 10  2  0
 10  8  1  0
  8  9  2  0
  3  2  1  0
 24 33  1  0
 10 19  1  0
  8  7  1  0
 22  4  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
 32 47  1  0
 30 46  1  0
 28 45  1  0
 26 44  1  0
 18 43  1  0
 16 42  1  0
 14 41  1  0
 12 40  1  0
M  END


  Mrv1652309022210372D          

 35 39  0  0  0  0            999 V2000
    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
    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 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
    4.2868    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 O   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
    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
    7.1447    0.8250    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
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   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
    6.4302   -1.2375    0.0000 O   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
    5.0013   -0.4125    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
    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
   -0.7145   -0.4125    0.0000 O   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 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
    0.7145    2.0625    0.0000 O   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  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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
 27 28  1  0  0  0  0
 27 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
 31 33  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0152192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2=C(OC3=C1C(=O)C1=C(O)C(O)=C(O)C(O)=C1C3=O)C(=O)C1=C(O)C(O)=C(O)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H12O13/c1-2-3-9(23)5-7(13(27)19(33)17(31)11(5)25)15(29)21(3)35-22-4(2)10(24)6-8(16(22)30)14(28)20(34)18(32)12(6)26/h2,25-28,31-34H,1H3

> <INCHI_KEY>
QUPMUHBMNJHBKR-UHFFFAOYSA-N

> <FORMULA>
C22H12O13

> <MOLECULAR_WEIGHT>
484.325

> <EXACT_MASS>
484.027790446

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
44.10228617323927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,8,9,10,11-octahydroxy-13-methyl-7,12,13,14-tetrahydro-5H-6-oxapentacene-5,7,12,14-tetrone

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.3937288163333337

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.687737549832307

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.089807204723397

> <JCHEM_PKA_STRONGEST_BASIC>
-6.010185711110377

> <JCHEM_POLAR_SURFACE_AREA>
239.34999999999997

> <JCHEM_REFRACTIVITY>
115.49789999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13H-6-oxapentacene-5,7,12,14-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19    6   21                                                  
CONECT   21   20                                                            
CONECT   22    4   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33    3   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₂O₁₃

Average Mass

484.3250 Da

Monoisotopic Mass

484.02779 Da

IUPAC Name

1,2,3,4,8,9,10,11-octahydroxy-13-methyl-7,12,13,14-tetrahydro-5H-6-oxapentacene-5,7,12,14-tetrone

Traditional Name

1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13H-6-oxapentacene-5,7,12,14-tetrone

CAS Registry Number

Not Available

SMILES

CC1C2=C(OC3=C1C(=O)C1=C(O)C(O)=C(O)C(O)=C1C3=O)C(=O)C1=C(O)C(O)=C(O)C(O)=C1C2=O

InChI Identifier

InChI=1S/C22H12O13/c1-2-3-9(23)5-7(13(27)19(33)17(31)11(5)25)15(29)21(3)35-22-4(2)10(24)6-8(16(22)30)14(28)20(34)18(32)12(6)26/h2,25-28,31-34H,1H3

InChI Key

QUPMUHBMNJHBKR-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
Spatangus purpureus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	2.71	ALOGPS
logP	2.39	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	6.09	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	239.35 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	115.5 m³·mol⁻¹	ChemAxon
Polarizability	44.1 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	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone (NP0152192)

MOL for NP0152192 (1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone)

3D MOL for NP0152192 (1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone)

3D SDF for NP0152192 (1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone)

3D-SDF for NP0152192 (1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone)

PDB for NP0152192 (1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone)

3D PDB for NP0152192 (1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone)

SMILES for NP0152192 (1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone)

INCHI for NP0152192 (1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone)

Structure for NP0152192 (1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone)

3D Structure for NP0152192 (1,2,3,4,8,9,10,11-octahydroxy-13-methyl-13h-6-oxapentacene-5,7,12,14-tetrone)