NP-MRD: Showing NP-Card for Spiropreussione A (NP0008690)

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Record Information

Version

2.0

Created at

2020-12-09 06:13:25 UTC

Updated at

2021-07-15 17:01:08 UTC

NP-MRD ID

NP0008690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spiropreussione A

Provided By

NPAtlas

Description

Spiropreussione A is found in Preussia. Spiropreussione A was first documented in 2009 (PMID: 19708679). Based on a literature review a small amount of articles have been published on spiropreussione A (PMID: 29895147) (PMID: 29737863) (PMID: 24029597).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106123D          

 36 40  0  0  0  0            999 V2000
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   -4.0848    0.7178   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -0.2544   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -1.4995    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -1.4396   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -2.4142    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -0.0287   -0.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242106123D          

 36 40  0  0  0  0            999 V2000
   -4.2379    1.9703   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848    0.7178   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -0.2544   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -1.4995    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -1.4396   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5277    0.2875    0.4017 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2(OC3=C([H])C([H])=C([H])C4=C([H])C([H])=C([H])C(O2)=C34)C([H])=C([H])C11C(=O)C([H])=C([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O5/c20-14-7-8-15(21)18(14)9-10-19(17(18)22)23-12-5-1-3-11-4-2-6-13(24-19)16(11)12/h1-10,17,22H/t17-/m0/s1

> <INCHI_KEY>
GQHMDFLEHLUOBV-UHFFFAOYSA-N

> <FORMULA>
C19H12O5

> <MOLECULAR_WEIGHT>
320.3

> <EXACT_MASS>
320.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.72240200640093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2'S)-2'-hydroxydispiro[bis(cyclopentane)-1,1':3',3''-[2,4]dioxatricyclo[7.3.1.0^{5,13}]tridecane]-1''(13''),3,4',5'',7'',9'',11''-heptaene-2,5-dione

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.241444148333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.350159957563498

> <JCHEM_PKA_STRONGEST_BASIC>
-3.957840034561724

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
86.10380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2'S)-2'-hydroxydispiro[bis(cyclopentane)-1,1':3',3''-[2,4]dioxatricyclo[7.3.1.0^{5,13}]tridecane]-1''(13''),3,4',5'',7'',9'',11''-heptaene-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    1.6792    1.2461    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    2.3637    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    2.2457    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    1.0265   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -0.0979    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.3221   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -2.4263   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -2.3306    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -1.1091    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -0.0032    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -0.9636    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    0.4155    0.9647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1615    1.7764    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2298   -0.0052   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228   -2.3686    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    0.2556   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.6000   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    3.3197    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    3.1565    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562    0.9536   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -1.4260   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -3.4031   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -3.2122    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -0.1869    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    2.2301    0.3085 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
  7  5  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 24  1  0
  7  2  1  0
 22 10  1  0
 23  7  1  0
 21 12  1  0
 21 16  1  0
  3 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 23 35  1  1
 24 36  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      -4.238   1.970  -0.280  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.085   0.718  -0.184  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.162  -0.254  -0.063  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.664  -1.500   0.023  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.217  -1.440  -0.036  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.448  -2.414   0.020  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.821  -0.029  -0.171  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.002   0.223  -1.381  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.724   0.399  -1.062  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.528   0.288   0.402  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.325   1.305   0.907  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.679   1.246   0.593  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.484   2.364   0.528  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.826   2.246   0.211  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.404   1.026  -0.050  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.586  -0.098   0.017  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.166  -1.322  -0.245  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.331  -2.426  -0.172  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.991  -2.331   0.143  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.418  -1.109   0.403  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.247  -0.003   0.332  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.072  -0.964   0.725  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.907   0.416   0.965  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.162   1.776   1.157  0.00  0.00           O+0
HETATM   25  H   UNK     0      -6.230  -0.005  -0.044  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.323  -2.369   0.120  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.405   0.256  -2.385  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.081   0.600  -1.781  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.063   3.320   0.726  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.407   3.156   0.175  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.456   0.954  -0.297  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.218  -1.426  -0.495  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.794  -3.403  -0.381  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.369  -3.212   0.191  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.081  -0.187   1.866  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.923   2.230   0.309  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    2   23                                             
CONECT    8    7    9   27                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11   23   22                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   12   16                                                  
CONECT   22   20   10                                                       
CONECT   23   10   24    7   35                                             
CONECT   24   23   36                                                       
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

RDKit          3D

36 40  0  0  0  0  0  0  0  0999 V2000
   -4.2379    1.9703   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848    0.7178   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -0.2544   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   -1.4995    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -1.4396   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -2.4142    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -0.0287   -0.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0015    0.2227   -1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    0.3990   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    0.2875    0.4017 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3249    1.3045    0.9073 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792    1.2461    0.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843    2.3637    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    2.2457    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    1.0265   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -0.0979    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -1.3221   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -2.4263   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -2.3306    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -1.1091    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -0.0032    0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -0.9636    0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066    0.4155    0.9647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1615    1.7764    1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2298   -0.0052   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228   -2.3686    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    0.2556   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.6000   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627    3.3197    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    3.1565    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4562    0.9536   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -1.4260   -0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -3.4031   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686   -3.2122    0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814   -0.1869    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    2.2301    0.3085 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
  7  5  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10 23  1  0
 23 24  1  0
  7  2  1  0
 22 10  1  0
 23  7  1  0
 21 12  1  0
 21 16  1  0
  3 25  1  0
  4 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 23 35  1  1
 24 36  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₁₂O₅

Average Mass

320.3000 Da

Monoisotopic Mass

320.06847 Da

IUPAC Name

(2'S)-2'-hydroxydispiro[bis(cyclopentane)-1,1':3',3''-[2,4]dioxatricyclo[7.3.1.0^{5,13}]tridecane]-1''(13''),3,4',5'',7'',9'',11''-heptaene-2,5-dione

Traditional Name

(2'S)-2'-hydroxydispiro[bis(cyclopentane)-1,1':3',3''-[2,4]dioxatricyclo[7.3.1.0^{5,13}]tridecane]-1''(13''),3,4',5'',7'',9'',11''-heptaene-2,5-dione

CAS Registry Number

Not Available

SMILES

OC1C2(OC3=CC=CC4=C3C(O2)=CC=C4)C=CC11C(=O)C=CC1=O

InChI Identifier

InChI=1S/C19H12O5/c20-14-7-8-15(21)18(14)9-10-19(17(18)22)23-12-5-1-3-11-4-2-6-13(24-19)16(11)12/h1-10,17,22H

InChI Key

GQHMDFLEHLUOBV-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
Preussia	NPAtlas	19708679

Species Where Detected

Species Name	Source	Reference
Preussia sp.	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.59	ALOGPS
logP	3.24	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.1 m³·mol⁻¹	ChemAxon
Polarizability	31.72 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

NPA001364

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048147

Chemspider ID

24673920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25165276

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen X, Shi Q, Lin G, Guo S, Yang J: Spirobisnaphthalene analogues from the endophytic fungus Preussia sp. J Nat Prod. 2009 Sep;72(9):1712-5. doi: 10.1021/np900302w. [PubMed:19708679 ]
Tsukamoto H, Hanada S, Nomura Y, Doi T: Total Synthesis of Spiromamakone A and Structure Revision of Spiropreussione A. J Org Chem. 2018 Aug 17;83(16):9430-9441. doi: 10.1021/acs.joc.8b01075. Epub 2018 Jul 2. [PubMed:29895147 ]
Tsukamoto H, Nomura Y, Fujiwara K, Hanada S, Doi T: Conjugate Addition to Acylketene Acetals Derived from 1,8-Dihydroxynaphthalene and Its Application To Synthesize the Proposed Structure of Spiropreussione A. Org Lett. 2018 May 18;20(10):3140-3143. doi: 10.1021/acs.orglett.8b01259. Epub 2018 May 8. [PubMed:29737863 ]
Li B, Wang C, Chen X, Lyu J, Guo S: Highly specific separation for antitumor Spiropreussione A from endophytic fungal [Preussia sp.] fermentation broth by one-step macroporous resins AB-8 treatment. J Chromatogr B Analyt Technol Biomed Life Sci. 2013 Nov 1;938:1-7. doi: 10.1016/j.jchromb.2013.08.004. Epub 2013 Aug 28. [PubMed:24029597 ]

Showing NP-Card for Spiropreussione A (NP0008690)

MOL for NP0008690 (Spiropreussione A)

3D MOL for NP0008690 (Spiropreussione A)

3D SDF for NP0008690 (Spiropreussione A)

3D-SDF for NP0008690 (Spiropreussione A)

PDB for NP0008690 (Spiropreussione A)

3D PDB for NP0008690 (Spiropreussione A)

SMILES for NP0008690 (Spiropreussione A)

INCHI for NP0008690 (Spiropreussione A)

Structure for NP0008690 (Spiropreussione A)

3D Structure for NP0008690 (Spiropreussione A)