NP-MRD: Showing NP-Card for edudiol (NP0030242)

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Record Information

Version

2.0

Created at

2021-06-19 21:38:50 UTC

Updated at

2021-06-29 23:58:05 UTC

NP-MRD ID

NP0030242

Secondary Accession Numbers

None

Natural Product Identification

Common Name

edudiol

Provided By

JEOL Database JEOL Logo

Description

Edudiol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. edudiol is found in Desmodium uncinatum, Glycyrrhiza uralensis, Neorautanenia amboensis and Neorautanenia edulis. edudiol was first documented in 2007 (PMID: 17234222). Based on a literature review very few articles have been published on edudiol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123383D          

 48 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306192123383D          

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  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
  6  7  2  3  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
  7  9  1  0  0  0  0
 12 40  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 24 46  1  1  0  0  0
 15 41  1  1  0  0  0
 18 42  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 11 39  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
 20 43  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  6 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1[H])[C@]1([H])C([H])([H])OC3=C(C(OC([H])([H])[H])=C(C(O[H])=C3[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,15,21-23H,6,10H2,1-3H3/t15-,21+/m0/s1

> <INCHI_KEY>
HCBAFFVITJAXJE-YCRPNKLZSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.402

> <EXACT_MASS>
354.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.69631787037421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10R)-3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.934225073999999

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.709702755083748

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.035120960816979

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4121085168277006

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
99.2848

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10R)-3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -1.7886   -0.9814   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -1.0938   -0.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -0.7899    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -1.8088    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -3.2328    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -3.5303   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -4.2163   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -4.8682   -2.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -4.3999   -3.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -1.4693    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.4354    1.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -0.1763    1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.8106    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    0.5204    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    1.5748    0.7771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8210    1.9319   -0.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647    3.2303   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    3.9018   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    5.2227   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    5.9645   -2.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    5.8449   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    5.1481    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    3.8347    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    2.8715    1.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1289    3.1090    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    2.0380    2.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -0.3142   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -1.9656   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -0.5946   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -3.9251    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -3.4323    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -3.1367   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -5.9353   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -4.4113   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -4.7920   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -3.9129   -3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -5.4648   -3.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -3.9729   -4.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -2.0474    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    0.0803    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    1.1692    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    3.4048   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    5.4119   -3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    6.8788   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    5.6327    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    2.8226    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    4.0260    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674    3.2479    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 23 17  2  0
  3 14  1  0
 17 18  1  0
 10  4  1  0
 18 19  2  0
 13 26  1  0
 19 21  1  0
 14 15  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 10 11  1  0
 25 26  1  0
  4  5  1  0
 24 15  1  0
  3  2  1  0
 13 12  1  0
 19 20  1  0
 12 10  2  0
  2  1  1  0
 13 14  2  0
  5  6  1  0
 15 16  1  0
  6  7  2  3
 16 17  1  0
  7  8  1  0
 23 24  1  0
  7  9  1  0
 12 40  1  0
 25 47  1  0
 25 48  1  0
 24 46  1  1
 15 41  1  1
 18 42  1  0
 21 44  1  0
 22 45  1  0
 11 39  1  0
  5 30  1  0
  5 31  1  0
 20 43  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 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      -1.789  -0.981  -1.598  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.953  -1.094  -0.182  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.786  -0.790   0.476  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.150  -1.809   0.741  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.063  -3.233   0.266  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.650  -3.530  -1.030  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.193  -4.216  -2.097  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.159  -4.868  -2.196  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.058  -4.400  -3.316  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.297  -1.469   1.472  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.231  -2.435   1.730  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.496  -0.176   1.949  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.546   0.811   1.692  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.613   0.520   0.964  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.672   1.575   0.777  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.821   1.932  -0.628  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.265   3.230  -0.582  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.825   3.902  -1.648  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.209   5.223  -1.431  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.780   5.965  -2.426  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.024   5.845  -0.189  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.438   5.148   0.871  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.064   3.835   0.653  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.373   2.872   1.547  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.129   3.109   1.587  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.808   2.038   2.245  0.00  0.00           O+0
HETATM   27  H   UNK     0      -2.566  -0.314  -1.982  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.944  -1.966  -2.046  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.809  -0.595  -1.905  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.306  -3.925   1.033  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.137  -3.432   0.202  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.666  -3.137  -1.072  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.045  -5.935  -2.416  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.738  -4.411  -3.005  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.749  -4.792  -1.281  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.033  -3.913  -3.212  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.236  -5.465  -3.498  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.567  -3.973  -4.197  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.950  -2.047   2.255  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.379   0.080   2.527  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.639   1.169   1.113  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.956   3.405  -2.600  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.850   5.412  -3.222  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.333   6.879  -0.056  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.280   5.633   1.829  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.797   2.823   2.555  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.346   4.026   2.147  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.567   3.248   0.589  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    4   14    2                                                  
CONECT    4    3   10    5                                                  
CONECT    5    4    6   30   31                                             
CONECT    6    5    7   32                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   33   34   35                                             
CONECT    9    7   36   37   38                                             
CONECT   10    4   11   12                                                  
CONECT   11   10   39                                                       
CONECT   12   13   10   40                                                  
CONECT   13   26   12   14                                                  
CONECT   14    3   15   13                                                  
CONECT   15   14   24   16   41                                             
CONECT   16   15   17                                                       
CONECT   17   23   18   16                                                  
CONECT   18   17   19   42                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   43                                                       
CONECT   21   19   22   44                                                  
CONECT   22   21   23   45                                                  
CONECT   23   17   22   24                                                  
CONECT   24   25   15   23   46                                             
CONECT   25   24   26   47   48                                             
CONECT   26   13   25                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
   -1.7886   -0.9814   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -1.0938   -0.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7863   -0.7899    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -1.8088    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -3.2328    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6503   -3.5303   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -4.2163   -2.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -4.8682   -2.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -4.3999   -3.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2967   -1.4693    1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.4354    1.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960   -0.1763    1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.8106    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    0.5204    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723    1.5748    0.7771 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8210    1.9319   -0.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647    3.2303   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    3.9018   -1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    5.2227   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7797    5.9645   -2.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    5.8449   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    5.1481    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    3.8347    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    2.8715    1.5466 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1289    3.1090    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    2.0380    2.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660   -0.3142   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -1.9656   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -0.5946   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064   -3.9251    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367   -3.4323    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -3.1367   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448   -5.9353   -2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -4.4113   -3.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -4.7920   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -3.9129   -3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361   -5.4648   -3.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -3.9729   -4.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -2.0474    2.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    0.0803    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    1.1692    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    3.4048   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    5.4119   -3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    6.8788   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    5.6327    1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    2.8226    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460    4.0260    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674    3.2479    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 23 17  2  0
  3 14  1  0
 17 18  1  0
 10  4  1  0
 18 19  2  0
 13 26  1  0
 19 21  1  0
 14 15  1  0
 21 22  2  0
 22 23  1  0
 24 25  1  0
 10 11  1  0
 25 26  1  0
  4  5  1  0
 24 15  1  0
  3  2  1  0
 13 12  1  0
 19 20  1  0
 12 10  2  0
  2  1  1  0
 13 14  2  0
  5  6  1  0
 15 16  1  0
  6  7  2  3
 16 17  1  0
  7  8  1  0
 23 24  1  0
  7  9  1  0
 12 40  1  0
 25 47  1  0
 25 48  1  0
 24 46  1  1
 15 41  1  1
 18 42  1  0
 21 44  1  0
 22 45  1  0
 11 39  1  0
  5 30  1  0
  5 31  1  0
 20 43  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
M  END

View in JSmol

Synonyms

Value	Source
3,9-Dihydroxy-1-methoxy-2-prenylpterocarpan	ChEBI

Chemical Formula

C₂₁H₂₂O₅

Average Mass

354.4020 Da

Monoisotopic Mass

354.14672 Da

IUPAC Name

(1R,10R)-3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol

Traditional Name

(1R,10R)-3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,14-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1[H])[C@]1([H])C([H])([H])OC3=C(C(OC([H])([H])[H])=C(C(O[H])=C3[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1([H])O2

InChI Identifier

InChI=1S/C21H22O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,15,21-23H,6,10H2,1-3H3/t15-,21+/m0/s1

InChI Key

HCBAFFVITJAXJE-YCRPNKLZSA-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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Calopogonium mucunoides	KNApSAcK Database	22123792
Desmodium uncinatum	JEOL database	Guchu, S. M., et al, Phytochemistry 68, 646 (2007)
Erythrina poeppigiana	KNApSAcK Database	22123792
Glycyrrhiza uralensis	LOTUS Database	35616633
Neorautanenia amboensis	Plant	KNApSAcK
Neorautanenia edulis	Plant	KNApSAcK
Sophora franchetiana	KNApSAcK Database	22123792

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	3.65	ALOGPS
logP	3.93	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.28 m³·mol⁻¹	ChemAxon
Polarizability	38.7 Å³	ChemAxon
Number of Rings	4	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

C00009640

Chemspider ID

30786411

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

69095

Good Scents ID

Not Available

References

General References

Guchu SM, Yenesew A, Tsanuo MK, Gikonyo NK, Pickett JA, Hooper AM, Hassanali A: C-methylated and C-prenylated isoflavonoids from root extract of Desmodium uncinatum. Phytochemistry. 2007 Mar;68(5):646-51. doi: 10.1016/j.phytochem.2006.11.035. Epub 2007 Jan 17. [PubMed:17234222 ]
Guchu, S. M., et al. (2007). Guchu, S. M., et al, Phytochemistry 68, 646 (2007). Phytochem..

Showing NP-Card for edudiol (NP0030242)

MOL for NP0030242 (edudiol)

3D MOL for NP0030242 (edudiol)

3D SDF for NP0030242 (edudiol)

3D-SDF for NP0030242 (edudiol)

PDB for NP0030242 (edudiol)

3D PDB for NP0030242 (edudiol)

SMILES for NP0030242 (edudiol)

INCHI for NP0030242 (edudiol)

Structure for NP0030242 (edudiol)

3D Structure for NP0030242 (edudiol)