NP-MRD: Showing NP-Card for 3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one (NP0198621)

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Record Information

Version

2.0

Created at

2022-09-04 17:06:23 UTC

Updated at

2022-09-04 17:06:23 UTC

NP-MRD ID

NP0198621

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one

Description

3-{2-[5-Acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-{2-[5-Acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519002D          

 47 50  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004191519002D          

 47 50  0  0  0  0            999 V2000
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    1.1621   -4.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -3.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -3.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -2.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -1.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -2.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -2.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -4.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -5.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -5.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -5.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640   -6.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -7.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640   -7.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -7.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -8.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -9.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -9.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640   -9.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -9.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515   -8.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -6.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -5.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -5.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -3.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -3.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -3.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371   -4.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -5.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -3.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -2.2811    0.0000 C   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  1  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  2  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198621

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C=C(C)C=CC(=O)CC1=C(C2=CC(O)=C(O)C=C2C2=C(O)C(OC2=O)=CC2=CC=C(O)C(O)=C2)C(O)(C(O)C1=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H34O12/c1-5-16(2)10-17(3)6-8-20(37)13-23-30(35(46,18(4)36)33(44)31(23)42)22-15-27(41)26(40)14-21(22)29-32(43)28(47-34(29)45)12-19-7-9-24(38)25(39)11-19/h6-12,14-16,33,38-41,43-44,46H,5,13H2,1-4H3

> <INCHI_KEY>
KFMTUTLQSGURRM-UHFFFAOYSA-N

> <FORMULA>
C35H34O12

> <MOLECULAR_WEIGHT>
646.645

> <EXACT_MASS>
646.205026535

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.81251916857467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.9119000360000005

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.596396757414334

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3825012049028

> <JCHEM_PKA_STRONGEST_BASIC>
-4.110212849797882

> <JCHEM_POLAR_SURFACE_AREA>
219.11999999999998

> <JCHEM_REFRACTIVITY>
174.32750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -3.121 -17.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.589 -17.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.963 -16.271   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.868 -15.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.569 -16.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.195 -14.703   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290 -13.457   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.727 -14.542   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.353 -13.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.448 -11.890   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.916 -12.051   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.074 -10.483   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.169  -9.237   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.645  -7.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.110  -7.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.949  -5.765   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.195  -4.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.034  -3.328   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.602  -5.486   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.847  -4.581   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.762  -7.018   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.517  -7.923   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.678  -9.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.533 -10.485   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.126 -11.111   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.159 -11.892   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.389 -13.225   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.159 -14.559   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.699 -14.559   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.469 -15.893   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.699 -17.226   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.469 -18.560   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.159 -17.226   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.389 -18.560   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.389 -15.893   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.691 -11.731   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.011 -10.224   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.418  -9.598   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.399  -6.867   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.430  -5.723   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.153  -7.772   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.311  -7.296   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.629  -9.237   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.276 -10.483   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.369  -5.723   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.138  -6.043   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.845  -4.258   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28                                                       
CONECT   36   26   37                                                       
CONECT   37   36   23   38                                                  
CONECT   38   37                                                            
CONECT   39   14   40   41   45                                             
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   13   44                                                  
CONECT   44   43                                                            
CONECT   45   39   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₄O₁₂

Average Mass

646.6450 Da

Monoisotopic Mass

646.20503 Da

IUPAC Name

3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-2,5-dihydrofuran-2-one

Traditional Name

3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)C=C(C)C=CC(=O)CC1=C(C2=CC(O)=C(O)C=C2C2=C(O)C(OC2=O)=CC2=CC=C(O)C(O)=C2)C(O)(C(O)C1=O)C(C)=O

InChI Identifier

InChI=1S/C35H34O12/c1-5-16(2)10-17(3)6-8-20(37)13-23-30(35(46,18(4)36)33(44)31(23)42)22-15-27(41)26(40)14-21(22)29-32(43)28(47-34(29)45)12-19-7-9-24(38)25(39)11-19/h6-12,14-16,33,38-41,43-44,46H,5,13H2,1-4H3

InChI Key

KFMTUTLQSGURRM-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
2-furanone
Acryloyl-group
Alpha-hydroxy ketone
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Tertiary alcohol
Enol ester
Enone
1,2-diol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Enol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.86	ALOGPS
logP	3.91	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.33 m³·mol⁻¹	ChemAxon
Polarizability	65.81 Å³	ChemAxon
Number of Rings	4	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

76184735

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one (NP0198621)

MOL for NP0198621 (3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one)

3D MOL for NP0198621 (3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one)

3D SDF for NP0198621 (3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one)

3D-SDF for NP0198621 (3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one)

PDB for NP0198621 (3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one)

3D PDB for NP0198621 (3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one)

SMILES for NP0198621 (3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one)

INCHI for NP0198621 (3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one)

Structure for NP0198621 (3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one)

3D Structure for NP0198621 (3-{2-[5-acetyl-2-(5,7-dimethyl-2-oxonona-3,5-dien-1-yl)-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one)