NP-MRD: Showing NP-Card for Broussonol C (NP0025871)

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Record Information

Version

2.0

Created at

2021-06-19 17:52:59 UTC

Updated at

2021-06-29 23:51:04 UTC

NP-MRD ID

NP0025871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Broussonol C

Provided By

JEOL Database JEOL Logo

Description

Broussonol C is found in Broussonetia kazinoki and Broussonetia papyrifera. Broussonol C was first documented in 2001 (Zhang, P.-C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119533D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119533D          

 58 61  0  0  0  0            999 V2000
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   -2.9575    1.8218   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.4141   -3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593    0.5286   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.0539   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.5112   -2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    0.9342   -4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -1.5737   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -3.1893   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -2.0950   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -1.0085   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    3.8817    4.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    0.6961    4.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -2.9025    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    3.8883    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    6.0531    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    4.9194    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    5.4545    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    0.8535    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    2.3395    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    1.6024    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    3.2188   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    3.4313   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    1.8165   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -4.0156    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -5.9738    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -5.8193   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 17 18  1  0  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20  9  2  0  0  0  0
 18 19  2  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
  8  7  1  0  0  0  0
 29 30  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
  8 28  2  0  0  0  0
 12 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 13  1  0  0  0  0
  7  6  2  0  0  0  0
 23 24  1  0  0  0  0
 31 29  2  0  0  0  0
 25 26  1  6  0  0  0
 29 28  1  0  0  0  0
 25 27  1  0  0  0  0
  9  8  1  0  0  0  0
  5  4  1  0  0  0  0
 31  6  1  0  0  0  0
  4  2  2  3  0  0  0
 11 12  2  0  0  0  0
  2  1  1  0  0  0  0
 11 17  1  0  0  0  0
  2  3  1  0  0  0  0
 14 43  1  0  0  0  0
  7 42  1  0  0  0  0
 28 56  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
 32 58  1  0  0  0  0
 21 45  1  0  0  0  0
 16 44  1  0  0  0  0
 30 57  1  0  0  0  0
 23 46  1  1  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
  4 39  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C(=C([H])C(=C1[H])C1=C(O[H])C(=O)C2=C(O[H])C([H])=C3O[C@@]([H])(C([H])([H])[H])C(C3=C2O1)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O7/c1-11(2)6-7-13-8-14(9-16(27)20(13)28)23-22(30)21(29)18-15(26)10-17-19(24(18)32-23)25(4,5)12(3)31-17/h6,8-10,12,26-28,30H,7H2,1-5H3/t12-/m0/s1

> <INCHI_KEY>
SOQFBCLXNNQJDD-LBPRGKRZSA-N

> <FORMULA>
C25H26O7

> <MOLECULAR_WEIGHT>
438.476

> <EXACT_MASS>
438.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.621649194981686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S)-2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5-dihydroxy-8,9,9-trimethyl-4H,8H,9H-furo[2,3-h]chromen-4-one

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.230197726666666

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.422942014156025

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.373730597898463

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7646830120783

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
122.18539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S)-2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5-dihydroxy-8,9,9-trimethyl-8H-furo[2,3-h]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.3263    0.9983   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    0.0271   -2.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    0.6267   -3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -1.2580   -2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0949   -2.0085   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -2.4043    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.4312    1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -0.1503    1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    0.8630    2.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    2.1325    2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    3.1906    2.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614    3.0373    3.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168    1.7627    3.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716    1.6342    4.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.6800    2.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768   -0.6674    2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093   -0.9152    3.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -1.7432    2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -3.0056    2.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    4.3916    2.6480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    4.0108    2.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9169    5.1657    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    2.6531    1.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4891    1.8157    1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    2.7921   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -3.6917    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -4.5471    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -5.8160    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -4.1372   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -5.0147   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1593    0.5286   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.0539   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.5112   -2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    0.9342   -4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -1.5737   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -3.1893   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -2.0950   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -1.0085   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    3.8817    4.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    0.6961    4.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -2.9025    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    3.8883    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    6.0531    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    4.9194    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    5.4545    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    0.8535    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    2.3395    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    1.6024    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    3.2188   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    3.4313   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    1.8165   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -4.0156    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -5.9738    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -5.8193   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 17 18  1  0
 31 32  1  0
  6  5  1  0
 18 20  1  0
 20 21  1  0
 20  9  2  0
 18 19  2  0
  9 10  1  0
 15 16  1  0
  8  7  1  0
 29 30  1  0
 13 12  1  0
 13 14  2  0
 14 15  1  0
 15 17  2  0
  8 28  2  0
 12 25  1  0
 25 23  1  0
 23 22  1  0
 22 13  1  0
  7  6  2  0
 23 24  1  0
 31 29  2  0
 25 26  1  6
 29 28  1  0
 25 27  1  0
  9  8  1  0
  5  4  1  0
 31  6  1  0
  4  2  2  3
 11 12  2  0
  2  1  1  0
 11 17  1  0
  2  3  1  0
 14 43  1  0
  7 42  1  0
 28 56  1  0
  5 40  1  0
  5 41  1  0
 32 58  1  0
 21 45  1  0
 16 44  1  0
 30 57  1  0
 23 46  1  1
 24 47  1  0
 24 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
  4 39  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.326   0.998  -2.392  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.212   0.027  -2.684  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.051   0.627  -3.427  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.304  -1.258  -2.287  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.313  -2.377  -2.491  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.729  -2.862  -1.185  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.095  -2.009  -0.428  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.647  -2.404   0.807  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.445  -1.431   1.588  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.910  -0.150   1.540  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.530   0.863   2.214  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.975   2.132   2.151  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.593   3.191   2.809  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.761   3.037   3.530  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.317   1.763   3.601  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.472   1.634   4.325  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.703   0.680   2.946  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.277  -0.667   2.992  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.309  -0.915   3.611  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.570  -1.743   2.257  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.133  -3.006   2.298  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.952   4.392   2.648  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.358   4.011   2.150  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.917   5.166   1.330  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.216   2.653   1.400  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.489   1.816   1.557  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.141   2.792  -0.087  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.366  -3.692   1.285  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.434  -4.547   0.534  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.726  -5.816   0.961  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.979  -4.137  -0.684  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.769  -5.015  -1.374  0.00  0.00           O+0
HETATM   33  H   UNK     0      -2.958   1.822  -1.771  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.721   1.414  -3.325  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.159   0.529  -1.858  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.205  -0.054  -3.538  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.682   1.511  -2.898  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.366   0.934  -4.430  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.203  -1.574  -1.756  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.832  -3.189  -3.014  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.489  -2.095  -3.152  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.297  -1.008  -0.811  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.228   3.882   4.025  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.761   0.696   4.290  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.958  -2.902   2.818  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.997   3.888   3.038  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.029   6.053   1.963  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.894   4.919   0.905  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.235   5.455   0.523  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.410   0.854   1.040  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.355   2.340   1.137  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.704   1.602   2.611  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.691   3.219  -0.659  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.018   3.431  -0.240  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.374   1.817  -0.530  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.762  -4.016   2.242  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.240  -5.974   1.788  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.786  -5.819  -0.818  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    5    2   39                                                  
CONECT    5    6    4   40   41                                             
CONECT    6    5    7   31                                                  
CONECT    7    8    6   42                                                  
CONECT    8    7   28    9                                                  
CONECT    9   20   10    8                                                  
CONECT   10   11    9                                                       
CONECT   11   10   12   17                                                  
CONECT   12   13   25   11                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   43                                                  
CONECT   15   16   14   17                                                  
CONECT   16   15   44                                                       
CONECT   17   18   15   11                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21    9                                                  
CONECT   21   20   45                                                       
CONECT   22   23   13                                                       
CONECT   23   25   22   24   46                                             
CONECT   24   23   47   48   49                                             
CONECT   25   12   23   26   27                                             
CONECT   26   25   50   51   52                                             
CONECT   27   25   53   54   55                                             
CONECT   28    8   29   56                                                  
CONECT   29   30   31   28                                                  
CONECT   30   29   57                                                       
CONECT   31   32   29    6                                                  
CONECT   32   31   58                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43   14                                                            
CONECT   44   16                                                            
CONECT   45   21                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   30                                                            
CONECT   58   32                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

RDKit          3D

58 61  0  0  0  0  0  0  0  0999 V2000
   -3.3263    0.9983   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    0.0271   -2.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    0.6267   -3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -1.2580   -2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134   -2.3771   -2.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -2.8625   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949   -2.0085   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5931    3.1906    2.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9169    5.1657    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162    2.6531    1.4004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4891    1.8157    1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    2.7921   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -3.6917    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344   -4.5471    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263   -5.8160    0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790   -4.1372   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -5.0147   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    1.8218   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.4141   -3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1593    0.5286   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.0539   -3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    1.5112   -2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    0.9342   -4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -1.5737   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -3.1893   -3.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889   -2.0950   -3.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973   -1.0085   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280    3.8817    4.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    0.6961    4.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579   -2.9025    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    3.8883    3.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293    6.0531    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    4.9194    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    5.4545    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    0.8535    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    2.3395    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    1.6024    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    3.2188   -0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    3.4313   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    1.8165   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -4.0156    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399   -5.9738    1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -5.8193   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 17 18  1  0
 31 32  1  0
  6  5  1  0
 18 20  1  0
 20 21  1  0
 20  9  2  0
 18 19  2  0
  9 10  1  0
 15 16  1  0
  8  7  1  0
 29 30  1  0
 13 12  1  0
 13 14  2  0
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 15 17  2  0
  8 28  2  0
 12 25  1  0
 25 23  1  0
 23 22  1  0
 22 13  1  0
  7  6  2  0
 23 24  1  0
 31 29  2  0
 25 26  1  6
 29 28  1  0
 25 27  1  0
  9  8  1  0
  5  4  1  0
 31  6  1  0
  4  2  2  3
 11 12  2  0
  2  1  1  0
 11 17  1  0
  2  3  1  0
 14 43  1  0
  7 42  1  0
 28 56  1  0
  5 40  1  0
  5 41  1  0
 32 58  1  0
 21 45  1  0
 16 44  1  0
 30 57  1  0
 23 46  1  1
 24 47  1  0
 24 48  1  0
 24 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
  4 39  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₇

Average Mass

438.4760 Da

Monoisotopic Mass

438.16785 Da

IUPAC Name

(8S)-2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5-dihydroxy-8,9,9-trimethyl-4H,8H,9H-furo[2,3-h]chromen-4-one

Traditional Name

(8S)-2-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-3,5-dihydroxy-8,9,9-trimethyl-8H-furo[2,3-h]chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C(=C([H])C(=C1[H])C1=C(O[H])C(=O)C2=C(O[H])C([H])=C3O[C@@]([H])(C([H])([H])[H])C(C3=C2O1)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H26O7/c1-11(2)6-7-13-8-14(9-16(27)20(13)28)23-22(30)21(29)18-15(26)10-17-19(24(18)32-23)25(4,5)12(3)31-17/h6,8-10,12,26-28,30H,7H2,1-5H3/t12-/m0/s1

InChI Key

SOQFBCLXNNQJDD-LBPRGKRZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Broussonetia kazinoki	JEOL database	Zhang, P.-C., et al, J. Nat. Prod. 64, 1206 (2001)
Broussonetia papyrifera	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	4.54	ALOGPS
logP	5.23	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.37	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	122.19 m³·mol⁻¹	ChemAxon
Polarizability	46.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhang, P.-C., et al. (2001). Zhang, P.-C., et al, J. Nat. Prod. 64, 1206 (2001). J. Nat. Prod..

Showing NP-Card for Broussonol C (NP0025871)

MOL for NP0025871 (Broussonol C)

3D MOL for NP0025871 (Broussonol C)

3D SDF for NP0025871 (Broussonol C)

3D-SDF for NP0025871 (Broussonol C)

PDB for NP0025871 (Broussonol C)

3D PDB for NP0025871 (Broussonol C)

SMILES for NP0025871 (Broussonol C)

INCHI for NP0025871 (Broussonol C)

Structure for NP0025871 (Broussonol C)

3D Structure for NP0025871 (Broussonol C)