NP-MRD: Showing NP-Card for Erythrinin F (NP0139674)

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Record Information

Version

2.0

Created at

2022-06-29 20:05:19 UTC

Updated at

2022-06-29 20:05:20 UTC

NP-MRD ID

NP0139674

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erythrinin F

Description

Erythrinin F belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Based on a literature review very few articles have been published on Erythrinin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222052D          

 27 30  0  0  0  0            999 V2000
    5.7774    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.4125    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  5 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.0391   -0.1094   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.2396    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8378    1.0013    1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0283   -1.3148    0.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695   -0.4583    1.1314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2171   -1.6127    0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -1.3510    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -2.1994    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -1.7456    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768   -2.5666   -0.2229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -2.1100   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -0.7691   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495   -0.2505   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9027    0.6756    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    1.1628    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680    0.7325   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465    1.2155   -0.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407   -0.1916   -1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512   -0.6724   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781    0.1099    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2625    1.3285    0.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -0.3930    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    0.4838    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    1.8374    0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095   -0.0016    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9200    0.6753    0.9262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2968    1.5343   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -0.2880   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6985   -0.8206   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537    0.9072   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    0.7863    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609    1.4276    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    1.7615    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6393   -2.1349    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -0.5567    2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -3.2706    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.8110   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385    1.0476    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251    1.8885    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106    0.8875   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.5239   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7845   -1.3979   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    2.5268    0.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    1.2336    1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380    1.5794   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7 25  2  0
 25 26  1  0
 26 27  1  0
 25 23  1  0
 23 24  1  0
 23 22  2  0
 22  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  2  0
  9  8  2  0
 26  5  1  0
 20 22  1  0
  8  7  1  0
 19 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  1
 26 44  1  1
 27 45  1  0
 24 43  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
  8 36  1  0
M  END


  Mrv1652306292222052D          

 27 30  0  0  0  0            999 V2000
    5.7774    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.4125    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  5 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1OC2=C(C1O)C(O)=C1C(OC=C(C3=CC=C(O)C=C3)C1=O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O7/c1-20(2,25)19-18(24)15-13(27-19)7-12-14(17(15)23)16(22)11(8-26-12)9-3-5-10(21)6-4-9/h3-8,18-19,21,23-25H,1-2H3

> <INCHI_KEY>
DMNFLFWDOVOSQV-UHFFFAOYSA-N

> <FORMULA>
C20H18O7

> <MOLECULAR_WEIGHT>
370.357

> <EXACT_MASS>
370.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94071949957157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2H,3H,5H-furo[3,2-g]chromen-5-one

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.410475556

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.986744673368378

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.663592675050826

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1430910971841284

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
95.7018

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      10.785   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.245   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.799   2.016   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.275  -1.941   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.245  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   27                                             
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   10                                                       
CONECT   19   16   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26    5                                                            
CONECT   27    2                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₇

Average Mass

370.3570 Da

Monoisotopic Mass

370.10525 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1OC2=C(C1O)C(O)=C1C(OC=C(C3=CC=C(O)C=C3)C1=O)=C2

InChI Identifier

InChI=1S/C20H18O7/c1-20(2,25)19-18(24)15-13(27-19)7-12-14(17(15)23)16(22)11(8-26-12)9-3-5-10(21)6-4-9/h3-8,18-19,21,23-25H,1-2H3

InChI Key

DMNFLFWDOVOSQV-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Isoflavone
Furanoisoflavonoid skeleton
Hydroxyisoflavonoid
Furanochromone
Chromone
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen 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

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

23550837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23844037

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Erythrinin F (NP0139674)

MOL for NP0139674 (Erythrinin F)

3D MOL for NP0139674 (Erythrinin F)

3D SDF for NP0139674 (Erythrinin F)

3D-SDF for NP0139674 (Erythrinin F)

PDB for NP0139674 (Erythrinin F)

3D PDB for NP0139674 (Erythrinin F)

SMILES for NP0139674 (Erythrinin F)

INCHI for NP0139674 (Erythrinin F)

Structure for NP0139674 (Erythrinin F)

3D Structure for NP0139674 (Erythrinin F)