NP-MRD: Showing NP-Card for 2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one (NP0260870)

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Record Information

Version

2.0

Created at

2022-09-08 03:09:02 UTC

Updated at

2022-09-08 03:09:02 UTC

NP-MRD ID

NP0260870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one

Description

5-(3,4-Dihydroxyphenyl)-14-hydroxy-9-methoxy-6-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadeca-1(18),2,4,7,9,11,14,16-octaen-13-one belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one is found in Sphagnum capillifolium. 5-(3,4-Dihydroxyphenyl)-14-hydroxy-9-methoxy-6-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]Octadeca-1(18),2,4,7,9,11,14,16-octaen-13-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121513322D          

 30 34  0  0  0  0            999 V2000
    2.8748    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    1.5039    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
  8 15  1  0  0  0  0
  5 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  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
M  END

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
   -2.1296    2.9412    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    1.8416    1.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931    0.9135    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    1.0952    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576    0.2106    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    0.3758    0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.4202   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871   -0.1331   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   -0.8839   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461   -0.5370   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    0.5619    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702    0.9445    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7312    1.3283    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    2.4609    1.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    0.9898    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218   -1.5191   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.7316   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -0.8800   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415   -1.0539   -0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -2.1226   -1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1372   -2.3197   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -1.4345   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937   -1.6329   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -0.7772   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6713   -1.0261   -0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    0.2932   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7466    1.0576    0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    0.5225    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044   -0.3327   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -0.1414   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    3.4865    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    3.5811    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.5485    2.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    1.9339    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -1.7624   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2526   -1.1465   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8089    0.3431    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400    3.0621    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    1.6174    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -2.1980   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -2.5799   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -2.8101   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -3.1594   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -2.5081   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3144   -0.3697   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    1.3710    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 30  2  0
 30 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  4  3  1  0
 15  8  1  0
 29 30  1  0
  5 18  1  0
 29 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 25 45  1  0
 28 46  1  0
 17 41  1  0
 16 40  1  0
  4 34  1  0
  9 35  1  0
 10 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
M  END


  Mrv0541 04121513322D          

 30 34  0  0  0  0            999 V2000
    2.8748    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    1.5039    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  0  0  0  0
  8 15  1  0  0  0  0
  5 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  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=CC=C3C=C(O)C(=O)C=C23)C2=CC=C(OC2=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H16O6/c1-29-23-11-22-14(5-7-21(30-22)13-3-6-17(25)18(26)9-13)15-4-2-12-8-19(27)20(28)10-16(12)24(15)23/h2-11,25-27H,1H3

> <INCHI_KEY>
WAQHGAXVBYSDMP-UHFFFAOYSA-N

> <FORMULA>
C24H16O6

> <MOLECULAR_WEIGHT>
400.386

> <EXACT_MASS>
400.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
42.286684783707834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,4-dihydroxyphenyl)-14-hydroxy-9-methoxy-6-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(18),2,4,7,9,11,14,16-octaen-13-one

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
1.5063875293333333

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.599068389418669

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.964930949892295

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0935601714123413

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
120.0884

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,4-dihydroxyphenyl)-14-hydroxy-9-methoxy-6-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(18),2,4,7,9,11,14,16-octaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       5.366   5.427   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.870   3.971   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.415   0.188   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.407   3.098   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.830   2.225   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.691   1.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.699   0.188   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.211   0.479   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.715   1.934   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.228   2.225   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.707   3.098   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.211   4.553   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.195   2.807   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    4    8                                                  
CONECT   16    5   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21    3                                                       
CONECT   23   19   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₁₆O₆

Average Mass

400.3860 Da

Monoisotopic Mass

400.09469 Da

IUPAC Name

5-(3,4-dihydroxyphenyl)-14-hydroxy-9-methoxy-6-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(18),2,4,7,9,11,14,16-octaen-13-one

Traditional Name

5-(3,4-dihydroxyphenyl)-14-hydroxy-9-methoxy-6-oxatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(18),2,4,7,9,11,14,16-octaen-13-one

CAS Registry Number

Not Available

SMILES

COC1=C2C(=CC=C3C=C(O)C(=O)C=C23)C2=CC=C(OC2=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C24H16O6/c1-29-23-11-22-14(5-7-21(30-22)13-3-6-17(25)18(26)9-13)15-4-2-12-8-19(27)20(28)10-16(12)24(15)23/h2-11,25-27H,1H3

InChI Key

WAQHGAXVBYSDMP-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
Sphagnum capillifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

7-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Phenanthrol
Naphthopyran
Phenanthrene
2-naphthol
Benzopyran
Naphthalene
1-benzopyran
Phenol ether
Catechol
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxide
Organic oxygen 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	3.62	ALOGPS
logP	1.51	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	120.09 m³·mol⁻¹	ChemAxon
Polarizability	42.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

101285198

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one (NP0260870)

MOL for NP0260870 (2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one)

3D MOL for NP0260870 (2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one)

3D SDF for NP0260870 (2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one)

3D-SDF for NP0260870 (2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one)

PDB for NP0260870 (2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one)

3D PDB for NP0260870 (2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one)

SMILES for NP0260870 (2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one)

INCHI for NP0260870 (2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one)

Structure for NP0260870 (2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one)

3D Structure for NP0260870 (2-(3,4-dihydroxyphenyl)-8-hydroxy-11-methoxynaphtho[2,1-f]chromen-9-one)