NP-MRD: Showing NP-Card for Spiromastixone I (NP0012565)

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Record Information

Version

2.0

Created at

2021-01-05 21:55:30 UTC

Updated at

2021-07-15 17:12:07 UTC

NP-MRD ID

NP0012565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spiromastixone I

Provided By

NPAtlas

Description

Spiromastixone I is found in Spiromastix sp. Based on a literature review very few articles have been published on 5,7,13,15-tetrachloro-6,14-dihydroxy-4,12-dipropyl-2,9-dioxatricyclo[9.4.0.0³,⁸]Pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117093D          

 44 46  0  0  0  0            999 V2000
   -5.2070    1.7969    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    0.9145   -0.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7648   -0.2182    0.5543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9031   -1.1086   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.9927   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -2.0580   -1.1961 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -2.8325   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -3.7341   -2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -2.7666   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -3.8313   -2.7431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -1.8853   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -1.0418   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.0833    0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    0.3260    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    1.2060    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    1.7109    2.9253 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    1.7180    2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    2.6099    3.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    1.3280    1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.9482    2.3952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.4344    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435    0.0456    0.1492 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5853    1.0432   -0.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8643    0.4974   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5701   -0.9401   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -0.7317   -1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -1.9899   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6533    2.7412    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9910    0.4806   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    1.4815   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7854   -4.3547   -3.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    2.9602    3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -1.0239    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    0.1142    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    1.9595   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.5212   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    1.2204   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    0.3304   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.4423   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END

     RDKit          3D

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   -4.3385    0.9145   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -0.2182    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -1.1086   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.9927   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -2.0580   -1.1961 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -2.8325   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -3.7341   -2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -2.7666   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -3.8313   -2.7431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -1.8853   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -1.0418   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2473    0.3260    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    1.2060    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8643    0.4974   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.0281    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.9401   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5262    1.4815   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5930   -0.8378    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6923   -0.4423   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END


  Mrv1652306242117093D          

 44 46  0  0  0  0            999 V2000
   -5.2070    1.7969    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    0.9145   -0.2629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7648   -0.2182    0.5543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9031   -1.1086   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.9927   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -2.0580   -1.1961 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -2.8325   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -3.7341   -2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -2.7666   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7337   -1.8853   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0697   -0.0833    0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    0.3260    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    1.2060    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5186    1.7180    2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    2.6099    3.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    1.3280    1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.9482    2.3952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.4344    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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 12  4  1  0  0  0  0
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  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
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  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  8 36  1  0  0  0  0
 18 37  1  0  0  0  0
 22 38  1  0  0  0  0
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 24 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)C2=C(OC3=C(Cl)C(O[H])=C(Cl)C(=C3C(=O)O2)C([H])([H])C([H])([H])C([H])([H])[H])C(=C1Cl)C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H16Cl4O5/c1-3-5-7-9-17(12(22)14(24)10(7)20)27-16-8(6-4-2)11(21)15(25)13(23)18(16)28-19(9)26/h24-25H,3-6H2,1-2H3

> <INCHI_KEY>
VGWIVGUJIAXETO-UHFFFAOYSA-N

> <FORMULA>
C19H16Cl4O5

> <MOLECULAR_WEIGHT>
466.13

> <EXACT_MASS>
463.9751844

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
44.76161493815727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,13,15-tetrachloro-6,14-dihydroxy-4,12-dipropyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.575888096333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.505737548149456

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.362130686111704

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8177216091376436

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
109.71109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,13,15-tetrachloro-6,14-dihydroxy-4,12-dipropyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -5.2070    1.7969    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    0.9145   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -0.2182    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -1.1086   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.9927   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -2.0580   -1.1961 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -2.8325   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -3.7341   -2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -2.7666   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -3.8313   -2.7431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -1.8853   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -1.0418   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.0833    0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    0.3260    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    1.2060    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    1.7109    2.9253 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    1.7180    2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    2.6099    3.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    1.3280    1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.9482    2.3952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.4344    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435    0.0456    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    1.0432   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    0.4974   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.0281    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.9401   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -0.7317   -1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -1.9899   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    1.9816    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533    2.7412    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    1.3278    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    0.4806   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    1.4815   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.2031    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.8378    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -4.3547   -3.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    2.9602    3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -1.0239    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    0.1142    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    1.9595   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.5212   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    1.2204   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    0.3304   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.4423   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 12  4  1  0
 25 14  1  0
 28 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  8 36  1  0
 18 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  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  C   UNK     0      -5.207   1.797   0.593  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.338   0.915  -0.263  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.765  -0.218   0.554  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.903  -1.109  -0.256  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.546  -1.993  -1.096  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      -5.298  -2.058  -1.196  0.00  0.00          Cl+0
HETATM    7  C   UNK     0      -2.767  -2.833  -1.863  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.351  -3.734  -2.718  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.375  -2.767  -1.772  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -0.365  -3.831  -2.743  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      -0.734  -1.885  -0.935  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.506  -1.042  -0.164  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.070  -0.083   0.741  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.247   0.326   1.036  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.298   1.206   2.093  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -1.165   1.711   2.925  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       1.519   1.718   2.528  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.552   2.610   3.602  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.662   1.328   1.883  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       4.236   1.948   2.395  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       2.688   0.434   0.798  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.943   0.046   0.149  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.585   1.043  -0.736  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.864   0.497  -1.347  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.444  -0.028   0.426  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.570  -0.940  -0.694  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.557  -0.732  -1.397  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.675  -1.990  -1.003  0.00  0.00           O+0
HETATM   29  H   UNK     0      -6.192   1.982   0.111  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.653   2.741   0.784  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.399   1.328   1.587  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.991   0.481  -1.065  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.526   1.482  -0.712  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.144   0.203   1.363  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.593  -0.838   1.013  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.785  -4.355  -3.285  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.455   2.960   3.889  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.174  -1.024   0.008  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.661   0.114   1.061  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.956   1.960  -0.163  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.966   1.521  -1.514  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.272   1.220  -2.099  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.657   0.330  -0.619  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.692  -0.442  -1.899  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   12                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7   36                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   28                                                  
CONECT   12   11   13    4                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   37                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23   38   39                                             
CONECT   23   22   24   40   41                                             
CONECT   24   23   42   43   44                                             
CONECT   25   21   26   14                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   11                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    8                                                            
CONECT   37   18                                                            
CONECT   38   22                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   24                                                            
CONECT   44   24                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

RDKit          3D

44 46  0  0  0  0  0  0  0  0999 V2000
   -5.2070    1.7969    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385    0.9145   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -0.2182    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9031   -1.1086   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.9927   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975   -2.0580   -1.1961 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -2.8325   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -3.7341   -2.7178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -2.7666   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -3.8313   -2.7431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -1.8853   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063   -1.0418   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.0833    0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473    0.3260    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    1.2060    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653    1.7109    2.9253 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    1.7180    2.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515    2.6099    3.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619    1.3280    1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    1.9482    2.3952 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6882    0.4344    0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435    0.0456    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    1.0432   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    0.4974   -1.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -0.0281    0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.9401   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574   -0.7317   -1.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -1.9899   -1.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    1.9816    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533    2.7412    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    1.3278    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910    0.4806   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    1.4815   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.2031    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.8378    1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854   -4.3547   -3.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551    2.9602    3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -1.0239    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    0.1142    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    1.9595   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.5212   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    1.2204   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    0.3304   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -0.4423   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 12  4  1  0
 25 14  1  0
 28 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  8 36  1  0
 18 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆Cl₄O₅

Average Mass

466.1300 Da

Monoisotopic Mass

463.97518 Da

IUPAC Name

5,7,13,15-tetrachloro-6,14-dihydroxy-4,12-dipropyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

Traditional Name

5,7,13,15-tetrachloro-6,14-dihydroxy-4,12-dipropyl-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one

CAS Registry Number

Not Available

SMILES

CCCC1=C2OC3=C(Cl)C(O)=C(Cl)C(CCC)=C3C(=O)OC2=C(Cl)C(O)=C1Cl

InChI Identifier

InChI=1S/C19H16Cl4O5/c1-3-5-7-9-17(12(22)14(24)10(7)20)27-16-8(6-4-2)11(21)15(25)13(23)18(16)28-19(9)26/h24-25H,3-6H2,1-2H3

InChI Key

VGWIVGUJIAXETO-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
Spiromastix sp.	NPAtlas	24571273

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	7.28	ALOGPS
logP	7.58	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	5.36	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.71 m³·mol⁻¹	ChemAxon
Polarizability	44.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008204

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32674889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90670414

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Spiromastixone I (NP0012565)

MOL for NP0012565 (Spiromastixone I)

3D MOL for NP0012565 (Spiromastixone I)

3D SDF for NP0012565 (Spiromastixone I)

3D-SDF for NP0012565 (Spiromastixone I)

PDB for NP0012565 (Spiromastixone I)

3D PDB for NP0012565 (Spiromastixone I)

SMILES for NP0012565 (Spiromastixone I)

INCHI for NP0012565 (Spiromastixone I)

Structure for NP0012565 (Spiromastixone I)

3D Structure for NP0012565 (Spiromastixone I)