NP-MRD: Showing NP-Card for 11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one (NP0169195)

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Record Information

Version

2.0

Created at

2022-09-03 05:06:51 UTC

Updated at

2022-09-03 05:06:51 UTC

NP-MRD ID

NP0169195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one

Description

11-Chloro-4,9,10,12,12b-pentahydroxy-1,2,3,10,11,12,12a,12b-octahydroperylen-3-one belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on 11-chloro-4,9,10,12,12b-pentahydroxy-1,2,3,10,11,12,12a,12b-octahydroperylen-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207062D          

 27 31  0  0  0  0            999 V2000
    5.7158    0.8250    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    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    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
    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 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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   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
    2.1434    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
  2 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 44 48  0  0  0  0  0  0  0  0999 V2000
   -4.4170   -1.3282   -1.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -1.2242   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892   -2.4358   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -1.9640    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -1.0186   -0.4209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0268   -1.4980   -1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    0.2497   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659    1.4808   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    2.5920   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    2.4191   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502    1.1991   -0.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986    1.0097   -0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    0.1081   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.5965    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    2.8189    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    2.9603    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053    1.8413    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    1.9616    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    0.5995    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    0.4634    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -0.8494   -0.2418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3615   -1.9209    0.5543 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0297   -3.2207    0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -1.8487    0.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7044   -2.9942    1.3734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -0.5162    0.4603 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4204   -0.3341   -0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -3.1499   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196   -2.8558    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -1.4023    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226   -2.8357    0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.8776   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    3.5940    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    3.2842   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638    1.7621   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    3.7157    0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    3.9236    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529    2.8448    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.9845   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -1.9253    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -3.1794   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -2.2453   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.4332    1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.6177   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 19  1  0
 19 20  2  0
 20 21  1  0
 21  5  1  0
  5  6  1  6
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 13  1  0
 13 11  1  0
 11 12  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
  8  7  1  0
 21 22  1  0
  7  5  1  0
 17 19  1  0
 14 20  1  0
  7 13  2  0
 23 41  1  0
 22 40  1  1
 24 42  1  6
 26 43  1  1
 27 44  1  0
 21 39  1  6
  6 32  1  0
  4 30  1  0
  4 31  1  0
  3 28  1  0
  3 29  1  0
 12 35  1  0
 10 34  1  0
  9 33  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
M  END


  Mrv1652309032207062D          

 27 31  0  0  0  0            999 V2000
    5.7158    0.8250    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    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    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
    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 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
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   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
    2.1434    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
  2 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(Cl)C(O)C2=C3C1C1(O)CCC(=O)C4=C(O)C=CC(C3=CC=C2O)=C14

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClO6/c21-17-18(25)14-10(23)3-1-7-8-2-4-9(22)13-11(24)5-6-20(27,15(8)13)16(12(7)14)19(17)26/h1-4,16-19,22-23,25-27H,5-6H2

> <INCHI_KEY>
OQMIVAJGCRDGIC-UHFFFAOYSA-N

> <FORMULA>
C20H17ClO6

> <MOLECULAR_WEIGHT>
388.8

> <EXACT_MASS>
388.071366

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.875867541435554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-chloro-4,9,10,12,12b-pentahydroxy-1,2,3,10,11,12,12a,12b-octahydroperylen-3-one

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.5788328200000006

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.805891136602042

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.532769293664638

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4316355143281267

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
97.6417

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       4.001   8.470   0.000  0.00  0.00          Cl+0
HETATM   26  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   21                                             
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7    2                                                  
CONECT   14    8   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20    5   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₇ClO₆

Average Mass

388.8000 Da

Monoisotopic Mass

388.07137 Da

IUPAC Name

11-chloro-4,9,10,12,12b-pentahydroxy-1,2,3,10,11,12,12a,12b-octahydroperylen-3-one

Traditional Name

11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one

CAS Registry Number

Not Available

SMILES

OC1C(Cl)C(O)C2=C3C1C1(O)CCC(=O)C4=C(O)C=CC(C3=CC=C2O)=C14

InChI Identifier

InChI=1S/C20H17ClO6/c21-17-18(25)14-10(23)3-1-7-8-2-4-9(22)13-11(24)5-6-20(27,15(8)13)16(12(7)14)19(17)26/h1-4,16-19,22-23,25-27H,5-6H2

InChI Key

OQMIVAJGCRDGIC-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Tetralin
Naphthalene
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Ketone
Halohydrin
Chlorohydrin
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Alcohol
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	1.25	ALOGPS
logP	1.58	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	97.64 m³·mol⁻¹	ChemAxon
Polarizability	37.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162815422

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one (NP0169195)

MOL for NP0169195 (11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one)

3D MOL for NP0169195 (11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one)

3D SDF for NP0169195 (11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one)

3D-SDF for NP0169195 (11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one)

PDB for NP0169195 (11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one)

3D PDB for NP0169195 (11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one)

SMILES for NP0169195 (11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one)

INCHI for NP0169195 (11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one)

Structure for NP0169195 (11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one)

3D Structure for NP0169195 (11-chloro-4,9,10,12,12b-pentahydroxy-1,2,10,11,12,12a-hexahydroperylen-3-one)