NP-MRD: Showing NP-Card for (1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione (NP0260241)

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Record Information

Version

2.0

Created at

2022-09-08 02:20:45 UTC

Updated at

2022-09-08 02:20:45 UTC

NP-MRD ID

NP0260241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione

Description

CHEMBL138922 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. Based on a literature review very few articles have been published on CHEMBL138922.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204202D          

 26 30  0  0  1  0            999 V2000
    2.4329   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -0.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5771   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  2 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 39 43  0  0  0  0  0  0  0  0999 V2000
   -1.5135   -0.6298    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856   -0.1999    0.1147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9939   -1.1907   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -1.2951   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -0.0324   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    1.1799   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6307    2.5361   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    3.1679   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    2.3023   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    1.0781   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    2.4012   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    3.5256   -0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    1.1691   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.3049   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    0.1732   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -1.0610   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -1.1695    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -0.0364   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949   -2.2333    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -3.4011    0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336   -2.0254   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4507   -2.9951    0.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -0.6854   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9399   -0.4391   -0.3148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    0.3522   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    1.6163   -0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.7316    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.2638    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -0.2059    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.7657   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -2.1841   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   -2.0411   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -1.7484    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475    0.0300   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422    0.0051    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891    3.0214   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    2.2805   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -2.1639    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    2.3548    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 10  2  1  0
 18 13  1  0
 18  2  1  0
 10  6  1  0
 25 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
 14 37  1  0
 17 38  1  0
 26 39  1  0
M  END


  Mrv1652309082204202D          

 26 30  0  0  1  0            999 V2000
    2.4329   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486   -0.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5771   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  2 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CCCC3=COC(=C13)C(=O)C1=CC3=C(C=C21)C(=O)C(=O)C(Cl)=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C20H13ClO5/c1-20-4-2-3-8-7-26-19(13(8)20)17(24)11-5-9-10(6-12(11)20)16(23)18(25)14(21)15(9)22/h5-7,22H,2-4H2,1H3/t20-/m0/s1

> <INCHI_KEY>
GFSTXJGZOHAHPQ-FQEVSTJZSA-N

> <FORMULA>
C20H13ClO5

> <MOLECULAR_WEIGHT>
368.77

> <EXACT_MASS>
368.0451512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.456169268738684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione

> <JCHEM_LOGP>
3.5611828386666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4884110552074095

> <JCHEM_PKA_STRONGEST_BASIC>
-2.890768016562086

> <JCHEM_POLAR_SURFACE_AREA>
84.58

> <JCHEM_REFRACTIVITY>
106.85229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.541  -1.891   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.264  -1.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.944  -2.537   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.479  -3.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.335  -1.982   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.655  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.655   2.016   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.453   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.454  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.122  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.455  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      11.455   2.310   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    6    2                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13    2                                                  
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   15   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₃ClO₅

Average Mass

368.7700 Da

Monoisotopic Mass

368.04515 Da

IUPAC Name

(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione

Traditional Name

(1S)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0^{2,11}.0^{4,9}.0^{16,20}]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione

CAS Registry Number

Not Available

SMILES

C[C@@]12CCCC3=COC(=C13)C(=O)C1=CC3=C(C=C21)C(=O)C(=O)C(Cl)=C3O

InChI Identifier

InChI=1S/C20H13ClO5/c1-20-4-2-3-8-7-26-19(13(8)20)17(24)11-5-9-10(6-12(11)20)16(23)18(25)14(21)15(9)22/h5-7,22H,2-4H2,1H3/t20-/m0/s1

InChI Key

GFSTXJGZOHAHPQ-FQEVSTJZSA-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 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

Anthraquinone
1,2-anthraquinone
Phenanthrene
Naphthofuran
1-naphthol
Naphthalene
Aryl ketone
Quinone
Alpha-haloketone
Alpha-chloroketone
Furan
Heteroaromatic compound
Vinylogous acid
Ketone
Cyclic ketone
Oxacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Carbonyl group
Organohalogen compound
Organochloride
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.56	ChemAxon
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.58 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	106.85 m³·mol⁻¹	ChemAxon
Polarizability	36.46 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

8936885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10761566

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione (NP0260241)

MOL for NP0260241 ((1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione)

3D MOL for NP0260241 ((1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione)

3D SDF for NP0260241 ((1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione)

3D-SDF for NP0260241 ((1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione)

PDB for NP0260241 ((1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione)

3D PDB for NP0260241 ((1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione)

SMILES for NP0260241 ((1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione)

INCHI for NP0260241 ((1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione)

Structure for NP0260241 ((1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione)

3D Structure for NP0260241 ((1s)-7-chloro-8-hydroxy-1-methyl-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2,4(9),7,10,13(20),15-hexaene-5,6,12-trione)