NP-MRD: Showing NP-Card for 1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione (NP0221891)

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Record Information

Version

2.0

Created at

2022-09-05 23:34:55 UTC

Updated at

2022-09-05 23:34:55 UTC

NP-MRD ID

NP0221891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione

Description

7,12,16,19-Tetrahydroxy-8-(4-hydroxy-6-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl)pentacyclo[11.8.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]Henicosa-1,4,10,12,15,17,19-heptaene-6,14,21-trione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione is found in Ramularia collo-cygni. 7,12,16,19-Tetrahydroxy-8-(4-hydroxy-6-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl)pentacyclo[11.8.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]Henicosa-1,4,10,12,15,17,19-heptaene-6,14,21-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241516242D          

 40 46  0  0  0  0            999 V2000
    4.8032    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    2.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    2.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    0.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0778    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8993    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    0.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335   -2.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664   -1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007   -0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -2.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv1533004241516242D          

 40 46  0  0  0  0            999 V2000
    4.8032    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    2.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    2.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812    0.3814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0778    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8993    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    0.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0650   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093   -1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1107   -1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335   -2.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664   -1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007   -0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7793   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1726   -0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822   -1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726   -2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -2.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -0.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.7425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C2C(=O)OC(C2=C1)C12CC3=CC(O)=C4C(=O)C5=C(O)C=CC(O)=C5C(=O)C4=C3C1C=CC(=O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H20O10/c1-10-6-12-20(17(34)7-10)29(39)40-28(12)30-9-11-8-18(35)23-24(19(11)13(30)2-3-16(33)27(30)38)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,27-28,31-32,34-35,38H,9H2,1H3

> <INCHI_KEY>
ZWZYASXOHAGODF-UHFFFAOYSA-N

> <FORMULA>
C30H20O10

> <MOLECULAR_WEIGHT>
540.48

> <EXACT_MASS>
540.105646844

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.759638262665376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,12,16,19-tetrahydroxy-8-(4-hydroxy-6-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl)pentacyclo[11.8.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]henicosa-1,4,10,12,15,17,19-heptaene-6,14,21-trione

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
6.054018825333333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.597981759775886

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.911489994466435

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7455953465747927

> <JCHEM_POLAR_SURFACE_AREA>
178.66

> <JCHEM_REFRACTIVITY>
140.8635

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,12,16,19-tetrahydroxy-8-(4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl)pentacyclo[11.8.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]henicosa-1,4,10,12,15,17,19-heptaene-6,14,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.966   5.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.834   4.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.364   4.532   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.231   3.489   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.761   3.948   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.569   1.986   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.678   0.730   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.138   0.712   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.598  -0.505   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.057  -0.013   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.039   1.527   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.171   2.571   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.313  -0.903   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.616   0.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.145   0.785   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.036   2.042   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.569   1.899   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.460   3.155   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.212   0.499   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.745   0.356   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.636   1.612   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.388  -1.044   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.921  -1.187   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.812   0.069   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.564  -2.586   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.673  -3.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.140  -3.699   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.249  -4.956   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.497  -2.300   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.964  -2.157   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.073  -3.413   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.321  -0.757   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.788  -0.614   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.656  -1.658   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.673  -3.198   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.349  -3.983   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.006  -3.229   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.682  -4.014   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.988  -1.689   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.478  -1.386   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11    2                                                       
CONECT   13   10   14   34   39                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   32                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   19   33                                                  
CONECT   33   32   15   34                                                  
CONECT   34   33   13   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   13   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₀O₁₀

Average Mass

540.4800 Da

Monoisotopic Mass

540.10565 Da

IUPAC Name

7,12,16,19-tetrahydroxy-8-(4-hydroxy-6-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl)pentacyclo[11.8.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]henicosa-1,4,10,12,15,17,19-heptaene-6,14,21-trione

Traditional Name

7,12,16,19-tetrahydroxy-8-(4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl)pentacyclo[11.8.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]henicosa-1,4,10,12,15,17,19-heptaene-6,14,21-trione

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)OC(C2=C1)C12CC3=CC(O)=C4C(=O)C5=C(O)C=CC(O)=C5C(=O)C4=C3C1C=CC(=O)C2O

InChI Identifier

InChI=1S/C30H20O10/c1-10-6-12-20(17(34)7-10)29(39)40-28(12)30-9-11-8-18(35)23-24(19(11)13(30)2-3-16(33)27(30)38)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,27-28,31-32,34-35,38H,9H2,1H3

InChI Key

ZWZYASXOHAGODF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ramularia collo-cygni	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Fluorene
Isobenzofuranone
Benzofuranone
Phthalide
Isocoumaran
Indane
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Vinylogous acid
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	3.31	ALOGPS
logP	6.05	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.66 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	140.86 m³·mol⁻¹	ChemAxon
Polarizability	51.76 Å³	ChemAxon
Number of Rings	7	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

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 1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione (NP0221891)

MOL for NP0221891 (1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione)

3D MOL for NP0221891 (1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione)

3D SDF for NP0221891 (1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione)

3D-SDF for NP0221891 (1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione)

PDB for NP0221891 (1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione)

3D PDB for NP0221891 (1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione)

SMILES for NP0221891 (1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione)

INCHI for NP0221891 (1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione)

Structure for NP0221891 (1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione)

3D Structure for NP0221891 (1,4,6,9-tetrahydroxy-8a-(4-hydroxy-6-methyl-3-oxo-1h-2-benzofuran-1-yl)-8h,9h,12ah-indeno[1,2-a]anthracene-5,10,13-trione)