NP-MRD: Showing NP-Card for 2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde (NP0204344)

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Record Information

Version

2.0

Created at

2022-09-05 00:00:05 UTC

Updated at

2022-09-05 00:00:05 UTC

NP-MRD ID

NP0204344

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde

Description

2,5-Dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]Undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde belongs to the class of organic compounds known as prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain. 2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde is found in Aspergillus amstelodami. 2,5-Dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]Undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171503132D          

 46 50  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004171503132D          

 46 50  0  0  0  0            999 V2000
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    6.1157   -6.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -7.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537   -7.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5017   -6.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566   -6.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -6.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976   -5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -5.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -4.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -2.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -2.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596   -4.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -5.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -4.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -8.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -8.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -9.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6479  -10.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549  -10.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930  -11.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5860  -11.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311  -11.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831  -12.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282  -13.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802  -14.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212  -13.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340  -10.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270  -10.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2889   -9.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -9.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30  5  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0204344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C=CC(CC11NC(=O)C(NC1=O)=CC1=C(NC2=CC=CC=C12)C(C)(C)C=C)C=CC1=C(O)C=C(CC=C(C)C)C(O)=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H41N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-24(14-13-23(38)4)15-17-27-29(21-42)33(44)25(18-32(27)43)16-12-22(2)3/h7-15,17-19,21,23-24,39,43-44H,1,16,20H2,2-6H3,(H,40,46)(H,41,45)

> <INCHI_KEY>
DERWSWVWHBRLGI-UHFFFAOYSA-N

> <FORMULA>
C38H41N3O5

> <MOLECULAR_WEIGHT>
619.762

> <EXACT_MASS>
619.304621432

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
70.18940510613656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxy-6-[2-(11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
7.166703104666667

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.526552545647618

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.58481005564523

> <JCHEM_PKA_STRONGEST_BASIC>
-0.570717448840146

> <JCHEM_POLAR_SURFACE_AREA>
131.52

> <JCHEM_REFRACTIVITY>
186.95640000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxy-6-[2-(11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.861  -9.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.385 -10.984   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.416 -12.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.940 -13.593   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.434 -13.913   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.403 -12.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.879 -11.304   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.373 -11.624   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.342 -10.480   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.836 -10.800   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.818  -9.015   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.788  -7.871   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.264  -6.406   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.358  -5.160   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.264  -3.914   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.728  -4.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.062  -3.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.396  -4.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.396  -5.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.062  -6.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.728  -5.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.818  -5.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.818  -6.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.818  -3.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.278  -5.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.508  -3.826   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.325  -8.695   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.355  -9.839   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.385  -8.695   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.958 -15.378   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.988 -16.522   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.512 -17.987   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.543 -19.131   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.049 -18.811   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.067 -20.596   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.561 -20.916   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.085 -22.380   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.115 -23.525   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.639 -24.990   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.670 -26.134   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.133 -25.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.530 -19.771   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.024 -20.092   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.006 -18.307   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.976 -17.162   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.451 -15.698   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8   28                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   13   16                                                  
CONECT   22   14   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25                                                            
CONECT   27   11   28                                                       
CONECT   28   27    7   29                                                  
CONECT   29   28                                                            
CONECT   30    5   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   44                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   32   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₁N₃O₅

Average Mass

619.7620 Da

Monoisotopic Mass

619.30462 Da

IUPAC Name

2,5-dihydroxy-6-[2-(11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde

Traditional Name

2,5-dihydroxy-6-[2-(11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-2,5-dioxo-1,4-diazaspiro[5.5]undec-9-en-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde

CAS Registry Number

Not Available

SMILES

CC1C=CC(CC11NC(=O)C(NC1=O)=CC1=C(NC2=CC=CC=C12)C(C)(C)C=C)C=CC1=C(O)C=C(CC=C(C)C)C(O)=C1C=O

InChI Identifier

InChI=1S/C38H41N3O5/c1-7-37(5,6)34-28(26-10-8-9-11-30(26)39-34)19-31-35(45)41-38(36(46)40-31)20-24(14-13-23(38)4)15-17-27-29(21-42)33(44)25(18-32(27)43)16-12-22(2)3/h7-15,17-19,21,23-24,39,43-44H,1,16,20H2,2-6H3,(H,40,46)(H,41,45)

InChI Key

DERWSWVWHBRLGI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus amstelodami	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated hydroquinones. These are quinones with a structure characterized by the hydroquinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylated hydroquinones

Alternative Parents

Substituents

Prenylbenzoquinol
Alpha-amino acid or derivatives
Indole or derivatives
Hydroxybenzaldehyde
Indole
Styrene
Benzaldehyde
Benzoyl
Hydroquinone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Benzenoid
Monocyclic benzene moiety
Substituted pyrrole
Pyrrole
Vinylogous acid
Cyclic carboximidic acid
Heteroaromatic compound
Carboxamide group
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aldehyde
Carbonyl group
Organic oxide
Organopnictogen compound
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	5.68	ALOGPS
logP	7.17	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-0.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	131.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	186.96 m³·mol⁻¹	ChemAxon
Polarizability	70.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde (NP0204344)

MOL for NP0204344 (2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde)

3D MOL for NP0204344 (2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde)

3D SDF for NP0204344 (2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde)

3D-SDF for NP0204344 (2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde)

PDB for NP0204344 (2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde)

3D PDB for NP0204344 (2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde)

SMILES for NP0204344 (2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde)

INCHI for NP0204344 (2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde)

Structure for NP0204344 (2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde)

3D Structure for NP0204344 (2,5-dihydroxy-6-[2-(5-hydroxy-11-methyl-3-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2-oxo-1,4-diazaspiro[5.5]undeca-4,9-dien-8-yl)ethenyl]-3-(3-methylbut-2-en-1-yl)benzaldehyde)