NP-MRD: Showing NP-Card for (9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one (NP0318909)

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Record Information

Version

2.0

Created at

2022-09-11 19:40:43 UTC

Updated at

2022-09-11 19:40:44 UTC

NP-MRD ID

NP0318909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one

Description

Scleroderris green belongs to the class of organic compounds known as phenalenones. Phenalenones are compounds containing a phenalene ring system, which carries a keto group. (9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one is found in Gremmeniella abietina. Based on a literature review very few articles have been published on Scleroderris green.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221402D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112221402D          

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   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794   -1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359   -1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356    1.5787    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  2 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 27 39  2  0  0  0  0
 33 39  1  0  0  0  0
 38 40  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 34 47  1  0  0  0  0
 22 48  2  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1OC2=C(C(O)=C3C(=O)C(NC4=C(O)C5=C6C(C7=C(C(O)=C6C4=O)C(C)(C)[C@@H](C)O7)=C(C)C=C5O)=C(O)C4=C3C2=C(C)C=C4O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H35NO10/c1-11-9-15(40)19-21-17(11)35-25(37(5,6)13(3)48-35)29(42)23(21)33(46)27(31(19)44)39-28-32(45)20-16(41)10-12(2)18-22(20)24(34(28)47)30(43)26-36(18)49-14(4)38(26,7)8/h9-10,13-14,39-45H,1-8H3/t13-,14-/m1/s1

> <INCHI_KEY>
OHNYEUDHLPUVAA-ZIAGYGMSSA-N

> <FORMULA>
C38H35NO10

> <MOLECULAR_WEIGHT>
665.695

> <EXACT_MASS>
665.226096331

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
70.0698789778964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12R)-4,6,15-trihydroxy-8,12,13,13-tetramethyl-3-{[(12R)-4,6,15-trihydroxy-8,12,13,13-tetramethyl-2-oxo-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),3,5(16),6,8,10(14)-hexaen-3-yl]amino}-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),3,5(16),6,8,10(14)-hexaen-2-one

> <JCHEM_LOGP>
6.248494150999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.23566056655444

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.480867317051394

> <JCHEM_PKA_STRONGEST_BASIC>
-4.611512339101553

> <JCHEM_POLAR_SURFACE_AREA>
186.00999999999996

> <JCHEM_REFRACTIVITY>
184.55720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(12R)-4,6,15-trihydroxy-8,12,13,13-tetramethyl-3-{[(12R)-4,6,15-trihydroxy-8,12,13,13-tetramethyl-2-oxo-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),3,5(16),6,8,10(14)-hexaen-3-yl]amino}-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),3,5(16),6,8,10(14)-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.799   2.016   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.705   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.245   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.799  -0.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.933  -1.518   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.495  -1.986   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.467  -0.476   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.840  -1.883   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.800  -1.246   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.372   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.912   0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.467   2.016   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.626   2.947   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   48                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    2    7                                                  
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    8   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   48                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   40                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   39                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35   47                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38   27   33                                                  
CONECT   40   38   24   41                                                  
CONECT   41   40                                                            
CONECT   42   35   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   34                                                       
CONECT   48   22    6   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₅NO₁₀

Average Mass

665.6950 Da

Monoisotopic Mass

665.22610 Da

IUPAC Name

(12R)-4,6,15-trihydroxy-8,12,13,13-tetramethyl-3-{[(12R)-4,6,15-trihydroxy-8,12,13,13-tetramethyl-2-oxo-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),3,5(16),6,8,10(14)-hexaen-3-yl]amino}-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),3,5(16),6,8,10(14)-hexaen-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1OC2=C(C(O)=C3C(=O)C(NC4=C(O)C5=C6C(C7=C(C(O)=C6C4=O)C(C)(C)[C@@H](C)O7)=C(C)C=C5O)=C(O)C4=C3C2=C(C)C=C4O)C1(C)C

InChI Identifier

InChI=1S/C38H35NO10/c1-11-9-15(40)19-21-17(11)35-25(37(5,6)13(3)48-35)29(42)23(21)33(46)27(31(19)44)39-28-32(45)20-16(41)10-12(2)18-22(20)24(34(28)47)30(43)26-36(18)49-14(4)38(26,7)8/h9-10,13-14,39-45H,1-8H3/t13-,14-/m1/s1

InChI Key

OHNYEUDHLPUVAA-ZIAGYGMSSA-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
Gremmeniella abietina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenalenones. Phenalenones are compounds containing a phenalene ring system, which carries a keto group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenalen-1-one
Naphthofuran
1-naphthol
2-naphthol
Naphthalene
Coumaran
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Ether
Enamine
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	6.25	ChemAxon
pKa (Strongest Acidic)	5.48	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.01 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	184.56 m³·mol⁻¹	ChemAxon
Polarizability	70.07 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

136880926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one (NP0318909)

MOL for NP0318909 ((9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one)

3D MOL for NP0318909 ((9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one)

3D SDF for NP0318909 ((9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one)

3D-SDF for NP0318909 ((9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one)

PDB for NP0318909 ((9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one)

3D PDB for NP0318909 ((9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one)

SMILES for NP0318909 ((9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one)

INCHI for NP0318909 ((9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one)

Structure for NP0318909 ((9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one)

3D Structure for NP0318909 ((9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-5-{[(9r)-3,4,7-trihydroxy-1,8,8,9-tetramethyl-6-oxo-9h-phenaleno[1,2-b]furan-5-yl]amino}-9h-phenaleno[1,2-b]furan-6-one)