NP-MRD: Showing NP-Card for gramniphenol C (NP0043213)

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Record Information

Version

2.0

Created at

2021-06-21 00:40:52 UTC

Updated at

2021-06-30 00:18:46 UTC

NP-MRD ID

NP0043213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gramniphenol C

Provided By

JEOL Database JEOL Logo

Description

3-Hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. gramniphenol C was first documented in 2013 (Hu, Q. -F., et al.). Based on a literature review very few articles have been published on 3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102403D          

 46 48  0  0  0  0            999 V2000
    0.3974    6.8853    3.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    5.9257    3.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    4.6539    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    3.7540    2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    2.4224    2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    1.9816    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    2.8707    2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    4.2085    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    2.4015    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    1.1285    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.1685    1.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7607   -1.1173    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -1.0686    3.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -2.2215    4.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -3.4371    3.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -4.5183    4.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.5210    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -4.8338    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -5.8617    2.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -4.8802    0.0425 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9200   -6.1503   -0.1477 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0666   -7.2858   -0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.3652    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.4261    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -2.7188   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    0.6603    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1545    6.6067    3.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    4.0927    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    1.7302    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    4.8841    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    3.0780    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.7509    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -0.0492    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -0.1215    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4919   -5.3318    3.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -4.0186   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -4.8528   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -6.3104    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873   -6.0911   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -7.3485    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -3.6979    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -2.7468   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.9411    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  2  0  0  0  0
 13 14  2  0  0  0  0
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  8  7  1  0  0  0  0
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 11 35  1  6  0  0  0
 13 36  1  0  0  0  0
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  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 22 43  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.3974    6.8853    3.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    5.9257    3.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    4.6539    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    3.7540    2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    2.4224    2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    1.9816    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    2.8707    2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    4.2085    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    2.4015    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    1.1285    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.1685    1.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7607   -1.1173    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1832   -2.2215    4.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -3.4371    3.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -4.5183    4.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.5210    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0666   -7.2858   -0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.3652    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.4261    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -2.7188   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    0.6603    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    7.8401    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    7.0299    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    6.6067    3.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    4.0927    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    1.7302    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    4.8841    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    3.0780    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.7509    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -0.0492    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -0.1215    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -2.1712    5.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 23  1  0
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M  END


  Mrv1652306212102403D          

 46 48  0  0  0  0            999 V2000
    0.3974    6.8853    3.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    5.9257    3.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    4.6539    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0666   -7.2858   -0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.3652    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.4261    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  2  0  0  0  0
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 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C([H])([H])C([H])([H])O[H])C(OC([H])([H])[H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C([H])=C1[H])C([H])=C(OC([H])([H])[H])C([H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-24-13-4-8-17-12(11-13)3-7-18(26-17)14-5-6-15(22)19(20(14)25-2)16(23)9-10-21/h3-8,11,18,21-22H,9-10H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
FJRLGZIVEMDILD-SFHVURJKSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.74146866128381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-1-{6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl}propan-1-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.969462068333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.817594700924516

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.127977606751775

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4465040437934142

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
97.38889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1-{6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl}propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.3974    6.8853    3.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    5.9257    3.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    4.6539    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    3.7540    2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    2.4224    2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    1.9816    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    2.8707    2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    4.2085    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    2.4015    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    1.1285    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.1685    1.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7607   -1.1173    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -1.0686    3.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -2.2215    4.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -3.4371    3.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -4.5183    4.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.5210    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -4.8338    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -5.8617    2.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -4.8802    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -6.1503   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -7.2858   -0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.3652    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.4261    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -2.7188   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    0.6603    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    7.8401    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    7.0299    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    6.6067    3.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    4.0927    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    1.7302    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    4.8841    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    3.0780    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.7509    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -0.0492    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -0.1215    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -2.1712    5.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -5.3318    3.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -4.0186   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -4.8528   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -6.3104    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873   -6.0911   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -7.3485    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -3.6979    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -2.7468   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.9411    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  2  0
 13 14  2  0
 14 15  1  0
  8  7  1  0
 17 23  1  0
 23 12  2  0
 17 15  2  0
  4  3  1  0
  6  5  1  0
  5  4  2  0
  6 26  1  0
  7  9  1  0
  9 10  2  0
 17 18  1  0
 15 16  1  0
 21 20  1  0
 20 18  1  0
 10 11  1  0
  3  2  1  0
 11 26  1  0
  2  1  1  0
  6  7  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 18 19  2  0
 12 13  1  0
 21 22  1  0
  4 30  1  0
  8 32  1  0
  5 31  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  6
 13 36  1  0
 14 37  1  0
 16 38  1  0
 21 41  1  0
 21 42  1  0
 20 39  1  0
 20 40  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 22 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.397   6.885   3.176  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.651   5.926   3.129  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.313   4.654   2.756  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.381   3.754   2.727  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.176   2.422   2.364  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.101   1.982   2.023  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.178   2.871   2.051  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.967   4.208   2.418  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.512   2.401   1.707  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.644   1.129   1.324  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.483   0.169   1.237  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.761  -1.117   2.004  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.908  -1.069   3.404  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.183  -2.221   4.136  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.339  -3.437   3.479  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.611  -4.518   4.277  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.227  -3.521   2.083  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.500  -4.834   1.434  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.261  -5.862   2.075  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.102  -4.880   0.043  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.920  -6.150  -0.148  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.067  -7.286  -0.241  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.880  -2.365   1.359  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.672  -2.426   0.004  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.295  -2.719  -0.270  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.208   0.660   1.693  0.00  0.00           O+0
HETATM   27  H   UNK     0      -0.037   7.840   3.488  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.845   7.030   2.187  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.155   6.607   3.917  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.379   4.093   2.992  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.014   1.730   2.349  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.816   4.884   2.434  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.357   3.078   1.755  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.622   0.751   1.041  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.347  -0.049   0.172  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.798  -0.122   3.931  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.281  -2.171   5.218  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.492  -5.332   3.738  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.762  -4.019  -0.096  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.286  -4.853  -0.686  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.628  -6.310   0.673  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.487  -6.091  -1.081  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.601  -7.348   0.619  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.011  -3.698   0.131  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.171  -2.747  -1.356  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.366  -1.941   0.129  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    3    5   30                                                  
CONECT    5    6    4   31                                                  
CONECT    6    5   26    7                                                  
CONECT    7    8    9    6                                                  
CONECT    8    3    7   32                                                  
CONECT    9    7   10   33                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   26   12   35                                             
CONECT   12   23   11   13                                                  
CONECT   13   14   12   36                                                  
CONECT   14   13   15   37                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   38                                                       
CONECT   17   23   15   18                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   21   18   39   40                                             
CONECT   21   20   22   41   42                                             
CONECT   22   21   43                                                       
CONECT   23   17   12   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   44   45   46                                             
CONECT   26    6   11                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   20                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
CONECT   46   25                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
    0.3974    6.8853    3.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    5.9257    3.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    4.6539    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    3.7540    2.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    2.4224    2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    1.9816    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    2.8707    2.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    4.2085    2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    2.4015    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    1.1285    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.1685    1.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7607   -1.1173    2.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -1.0686    3.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832   -2.2215    4.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -3.4371    3.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -4.5183    4.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.5210    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -4.8338    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607   -5.8617    2.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015   -4.8802    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -6.1503   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -7.2858   -0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -2.3652    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718   -2.4261    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946   -2.7188   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    0.6603    1.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    7.8401    3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    7.0299    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    6.6067    3.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    4.0927    2.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    1.7302    2.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    4.8841    2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    3.0780    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.7509    1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -0.0492    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -0.1215    3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -2.1712    5.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -5.3318    3.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -4.0186   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -4.8528   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -6.3104    0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873   -6.0911   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -7.3485    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108   -3.6979    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -2.7468   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.9411    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  2  0
 13 14  2  0
 14 15  1  0
  8  7  1  0
 17 23  1  0
 23 12  2  0
 17 15  2  0
  4  3  1  0
  6  5  1  0
  5  4  2  0
  6 26  1  0
  7  9  1  0
  9 10  2  0
 17 18  1  0
 15 16  1  0
 21 20  1  0
 20 18  1  0
 10 11  1  0
  3  2  1  0
 11 26  1  0
  2  1  1  0
  6  7  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 18 19  2  0
 12 13  1  0
 21 22  1  0
  4 30  1  0
  8 32  1  0
  5 31  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  6
 13 36  1  0
 14 37  1  0
 16 38  1  0
 21 41  1  0
 21 42  1  0
 20 39  1  0
 20 40  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
 22 43  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

3-hydroxy-1-{6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl}propan-1-one

Traditional Name

3-hydroxy-1-{6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl}propan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C([H])([H])C([H])([H])O[H])C(OC([H])([H])[H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(C([H])=C1[H])C([H])=C(OC([H])([H])[H])C([H])=C2[H]

InChI Identifier

InChI=1S/C20H20O6/c1-24-13-4-8-17-12(11-13)3-7-18(26-17)14-5-6-15(22)19(20(14)25-2)16(23)9-10-21/h3-8,11,18,21-22H,9-10H2,1-2H3/t18-/m0/s1

InChI Key

FJRLGZIVEMDILD-SFHVURJKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

6-O-methylated flavonoids

Alternative Parents

Substituents

2p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Hydroxyflavonoid
Monohydroxyflavonoid
Flav-3-ene
Alkyl-phenylketone
Benzopyran
Methoxyphenol
1-benzopyran
Phenylketone
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Beta-hydroxy ketone
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen 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
logP	2.65	ALOGPS
logP	2.97	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.39 m³·mol⁻¹	ChemAxon
Polarizability	37.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28637719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71579376

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu, Q. -F., et al. (2013). Hu, Q. -F., et al, J. Nat. Prod. 76, 292 (2013). J. Nat. Prod..

Showing NP-Card for gramniphenol C (NP0043213)

MOL for NP0043213 (gramniphenol C)

3D MOL for NP0043213 (gramniphenol C)

3D SDF for NP0043213 (gramniphenol C)

3D-SDF for NP0043213 (gramniphenol C)

PDB for NP0043213 (gramniphenol C)

3D PDB for NP0043213 (gramniphenol C)

SMILES for NP0043213 (gramniphenol C)

INCHI for NP0043213 (gramniphenol C)

Structure for NP0043213 (gramniphenol C)

3D Structure for NP0043213 (gramniphenol C)