NP-MRD: Showing NP-Card for Seriniquinone (NP0013347)

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Record Information

Version

2.0

Created at

2021-01-05 22:44:12 UTC

Updated at

2021-07-15 17:14:14 UTC

NP-MRD ID

NP0013347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Seriniquinone

Provided By

NPAtlas

Description

Seriniquinone is found in Serinicoccus sp. Seriniquinone was first documented in 2014 (PMID: 25271322). Based on a literature review a small amount of articles have been published on Seriniquinone (PMID: 32142840) (PMID: 30783501).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119353D          

 33 37  0  0  0  0            999 V2000
    2.6563   -2.4935    2.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -1.5373    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -0.6876    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -0.8757    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    0.0003    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    1.0452    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.2004   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.3338    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.5353   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.5170   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.3299    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.3393    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -2.2103    1.6221 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899   -1.2694    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4545   -2.3027    1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9957   -1.7081    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6187    2.0116   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -1.3663    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3953    2.0828   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.6563   -2.4935    2.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -1.5373    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -0.6876    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -0.8757    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    0.0003    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    1.0452    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.2004   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.3338    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6109   -0.3299    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.3393    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242119353D          

 33 37  0  0  0  0            999 V2000
    2.6563   -2.4935    2.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -1.5373    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -0.6876    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -0.8757    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    0.0003    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    1.0452    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.2004   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.3338    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.5353   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.5170   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.3299    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.3393    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0013347

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C2C(=O)C3=C(SC4=C3C(=O)C3=C([H])C([H])=C([H])C([H])=C3C4=O)C(=O)C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H8O4S/c21-15-9-5-1-3-7-11(9)17(23)19-13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)25-19/h1-8H

> <INCHI_KEY>
PWUWIMAXHCTYJA-UHFFFAOYSA-N

> <FORMULA>
C20H8O4S

> <MOLECULAR_WEIGHT>
344.34

> <EXACT_MASS>
344.014329912

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
34.69708117726278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-thiapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.909487126333333

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.525165671542819

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
92.91799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-thiapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    2.3931   -1.5373    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -0.6876    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -0.8757    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    0.0003    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9281    1.2004   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.3338    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4899   -1.2694    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5566    0.3566   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6796   -0.1475    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    1.7001   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    2.0116   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -1.3663    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    0.3144   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    2.0828   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606    2.2561   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 12  2  1  0
 25 14  2  0
  8  3  1  0
 25 11  1  0
 22 17  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       2.656  -2.494   2.335  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.393  -1.537   1.602  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.372  -0.688   1.155  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.692  -0.876   1.513  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.647   0.000   1.043  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.251   1.045   0.224  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.928   1.200  -0.110  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.944   0.334   0.348  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.627   0.535  -0.019  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.390   1.517  -0.765  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.611  -0.330   0.434  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.053  -1.339   1.234  0.00  0.00           C+0
HETATM   13  S   UNK     0      -0.370  -2.210   1.622  0.00  0.00           S+0
HETATM   14  C   UNK     0      -1.490  -1.269   0.757  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.883  -1.360   0.587  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.454  -2.303   1.170  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.558  -0.448  -0.182  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.915  -0.569  -0.323  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.557   0.357  -1.097  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.854   1.370  -1.709  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.480   1.453  -1.537  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.801   0.530  -0.759  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.456   0.637  -0.610  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.906   1.593  -1.206  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.735  -0.292   0.180  0.00  0.00           C+0
HETATM   26  H   UNK     0       4.996  -1.708   2.163  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.680  -0.148   1.323  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.032   1.700  -0.116  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.619   2.012  -0.746  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.452  -1.366   0.160  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.622   0.314  -1.246  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.395   2.083  -2.313  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.961   2.256  -2.028  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8   29                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   25                                                  
CONECT   12   11   13    2                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22   33                                                  
CONECT   22   21   23   17                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   14   11                                                  
CONECT   26    4                                                            
CONECT   27    5                                                            
CONECT   28    6                                                            
CONECT   29    7                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

RDKit          3D

33 37  0  0  0  0  0  0  0  0999 V2000
    2.6563   -2.4935    2.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -1.5373    1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -0.6876    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918   -0.8757    1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6473    0.0003    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    1.0452    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281    1.2004   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.3338    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.5353   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.5170   -0.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -0.3299    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.3393    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699   -2.2103    1.6221 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899   -1.2694    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -1.3599    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -2.3027    1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -0.4480   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -0.5694   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    0.3566   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540    1.3702   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    1.4528   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012    0.5302   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561    0.6367   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    1.5933   -1.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7353   -0.2920    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957   -1.7081    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796   -0.1475    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    1.7001   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187    2.0116   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -1.3663    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    0.3144   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    2.0828   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606    2.2561   -2.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 12  2  1  0
 25 14  2  0
  8  3  1  0
 25 11  1  0
 22 17  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 18 30  1  0
 19 31  1  0
 20 32  1  0
 21 33  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₈O₄S

Average Mass

344.3400 Da

Monoisotopic Mass

344.01433 Da

IUPAC Name

12-thiapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone

Traditional Name

12-thiapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone

CAS Registry Number

Not Available

SMILES

O=C1C2=C(C3=C(S2)C(=O)C2=CC=CC=C2C3=O)C(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C20H8O4S/c21-15-9-5-1-3-7-11(9)17(23)19-13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)25-19/h1-8H

InChI Key

PWUWIMAXHCTYJA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Serinicoccus sp.	NPAtlas	25271322

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	4.16	ALOGPS
logP	3.91	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	92.92 m³·mol⁻¹	ChemAxon
Polarizability	34.7 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

NPAtlas ID

NPA015155

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10493063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15154132

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Trzoss L, Fukuda T, Costa-Lotufo LV, Jimenez P, La Clair JJ, Fenical W: Seriniquinone, a selective anticancer agent, induces cell death by autophagocytosis, targeting the cancer-protective protein dermcidin. Proc Natl Acad Sci U S A. 2014 Oct 14;111(41):14687-92. doi: 10.1073/pnas.1410932111. Epub 2014 Sep 30. [PubMed:25271322 ]
Moreira da Silva R, Carrao DB, Habenschus MD, Jimenez PC, Lopes NP, Fenical W, Costa-Lotufo LV, de Oliveira ARM: Prediction of seriniquinone-drug interactions by in vitro inhibition of human cytochrome P450 enzymes. Toxicol In Vitro. 2020 Jun;65:104820. doi: 10.1016/j.tiv.2020.104820. Epub 2020 Mar 3. [PubMed:32142840 ]
Hammons JC, Trzoss L, Jimenez PC, Hirata AS, Costa-Lotufo LV, La Clair JJ, Fenical W: Advance of Seriniquinone Analogues as Melanoma Agents. ACS Med Chem Lett. 2019 Feb 6;10(2):186-190. doi: 10.1021/acsmedchemlett.8b00391. eCollection 2019 Feb 14. [PubMed:30783501 ]

Showing NP-Card for Seriniquinone (NP0013347)

MOL for NP0013347 (Seriniquinone)

3D MOL for NP0013347 (Seriniquinone)

3D SDF for NP0013347 (Seriniquinone)

3D-SDF for NP0013347 (Seriniquinone)

PDB for NP0013347 (Seriniquinone)

3D PDB for NP0013347 (Seriniquinone)

SMILES for NP0013347 (Seriniquinone)

INCHI for NP0013347 (Seriniquinone)

Structure for NP0013347 (Seriniquinone)

3D Structure for NP0013347 (Seriniquinone)