NP-MRD: Showing NP-Card for 1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one (NP0320664)

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Record Information

Version

2.0

Created at

2022-09-11 22:26:41 UTC

Updated at

2022-09-11 22:26:41 UTC

NP-MRD ID

NP0320664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one

Description

35943-23-8 Belongs to the class of organic compounds known as phenalenones. Phenalenones are compounds containing a phenalene ring system, which carries a keto group. 1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one is found in Penicillium herquei. Based on a literature review very few articles have been published on 35943-23-8.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122200262D          

 26 29  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    2.8579   -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
    2.1434    2.0625    0.0000 O   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
    1.4289   -0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  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 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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    5.4144    1.3096   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.0558    1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    1.0153    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    2.1484    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0916    3.3611    1.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    2.1519    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108    3.3180    0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    0.9262    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722    0.8850    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693   -0.3065   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -1.4757   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.6984   -0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302   -1.4050   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -0.2139    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -0.1729    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -1.4063    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -1.3469    0.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -2.6231    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -2.6290   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -3.9120   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -0.0076   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135   -0.7958   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -0.0901    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.4720   -0.6396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1280    2.1819   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    1.8984    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062    0.8158   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598    2.4031   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958    0.9635   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0877    3.4108    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    3.5318    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -2.7768   -0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -3.5366   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -4.7060   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -4.2608    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -3.9365   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.5332   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -1.1300   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -0.0559   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.3572    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -1.1575    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808    0.3589    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    1.5276   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    2.8116    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    1.4501   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    2.8226   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 19  1  0
 19 20  1  0
 19 18  2  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15 14  2  0
 10 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 15  3  1  0
 14  8  1  0
 26  9  1  0
 14 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  7 31  1  0
 12 32  1  0
 20 34  1  0
 20 35  1  0
 20 36  1  0
 18 33  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  6
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END


  Mrv1652309122200262D          

 26 29  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    2.8579   -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
    2.1434    2.0625    0.0000 O   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
    1.4289   -0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  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 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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C(O)=C2C3=C(C(O)=C4C(C)=CC(=O)C1=C24)C(C)(C)C(C)O3

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)15(22)14-18(26-8(2)20(14,3)4)13(12)16(23)17(24)19(11)25-5/h6,8,22-24H,1-5H3

> <INCHI_KEY>
RFUGLBPILINWDW-UHFFFAOYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.25541191815354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8,15-trihydroxy-6-methoxy-2,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),2,5(16),6,8,10(14)-hexaen-4-one

> <JCHEM_LOGP>
3.1793495656666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.046865904426314

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.532919161138491

> <JCHEM_PKA_STRONGEST_BASIC>
-4.630266804250881

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
97.01840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7,8,15-trihydroxy-6-methoxy-2,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(15),2,5(16),6,8,10(14)-hexaen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.173   3.423   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.133   2.786   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.799  -0.476   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14    3   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19                                                            
CONECT   21   10   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    9                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(O)C(O)=C2C3=C(C(O)=C4C(C)=CC(=O)C1=C24)C(C)(C)C(C)O3

InChI Identifier

InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)15(22)14-18(26-8(2)20(14,3)4)13(12)16(23)17(24)19(11)25-5/h6,8,22-24H,1-5H3

InChI Key

RFUGLBPILINWDW-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
Penicillium herquei	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
2-naphthol
1-naphthol
Naphthalene
Coumaran
Anisole
Aryl ketone
Alkyl aryl ether
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018835

Chemspider ID

269041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

304248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one (NP0320664)

MOL for NP0320664 (1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one)

3D MOL for NP0320664 (1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one)

3D SDF for NP0320664 (1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one)

3D-SDF for NP0320664 (1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one)

PDB for NP0320664 (1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one)

3D PDB for NP0320664 (1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one)

SMILES for NP0320664 (1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one)

INCHI for NP0320664 (1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one)

Structure for NP0320664 (1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one)

3D Structure for NP0320664 (1,2,7-trihydroxy-3-methoxy-6,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-4-one)