NP-MRD: Showing NP-Card for Erythrinin D (NP0139676)

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Record Information

Version

2.0

Created at

2022-06-29 20:05:26 UTC

Updated at

2022-06-29 20:05:26 UTC

NP-MRD ID

NP0139676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erythrinin D

Description

Erythrinin D belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on Erythrinin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222052D          

 27 30  0  0  0  0            999 V2000
   -2.1679   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -5.3963   -1.7234   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7192   -0.4586   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0859    0.5745    0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3744    0.6594    1.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    1.8639   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    0.4557   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    0.1325    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631    0.1446    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -0.0846    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -0.4222    1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    0.0173   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -0.2090   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -0.5098    1.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761   -0.1049   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448   -0.3423   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    0.6214   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144    0.4760   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429   -0.6425    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5715   -0.7887    0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616   -1.5666    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -1.4386    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.2262   -2.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.4409   -2.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    0.3448   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    0.5719   -2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    0.4729   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    0.6451   -1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780   -2.5001   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -1.8780   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5343   -1.9329    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3070    1.3010    1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649    1.2353    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5596   -0.3082    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902    2.7279   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454    1.7801   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6346    1.9738   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -0.0820    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.5142    2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    1.5014   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785    1.2187   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7870   -0.3732    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -2.4439    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239   -2.1919    0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.3053   -2.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    0.8252   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 24  2  0
 24 23  1  0
 23 22  1  0
 22 14  2  0
 14 12  1  0
 12 13  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27  6  1  0
 26  8  1  0
 12 11  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
 10 38  1  0
 22 44  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 25 45  1  0
M  END


  Mrv1652306292222052D          

 27 30  0  0  0  0            999 V2000
   -2.1679   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054   -2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)C1=CC2=C(O)C3=C(OC=C(C3=O)C3=CC=C(O)C=C3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O6/c1-21(2,25-3)17-8-13-15(27-17)9-16-18(19(13)23)20(24)14(10-26-16)11-4-6-12(22)7-5-11/h4-10,22-23H,1-3H3

> <INCHI_KEY>
ZOHYOAYYYIFCIL-UHFFFAOYSA-N

> <FORMULA>
C21H18O6

> <MOLECULAR_WEIGHT>
366.369

> <EXACT_MASS>
366.1103383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93186595061963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.032490664999999

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.964637007800144

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.301986424029783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.863221312464572

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
99.0447

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-6-(4-hydroxyphenyl)-2-(2-methoxypropan-2-yl)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      -4.047  -2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.047  -3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.047  -5.153   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.507  -3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.602  -4.859   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.137  -2.843   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.602  -2.367   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.864  -2.073   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.864  -6.693   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.865  -4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.199  -5.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.199  -6.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.533  -7.463   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.197  -6.693   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.587  -3.613   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.357  -4.947   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   26                                             
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    4                                                       
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15    8   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25    7                                                            
CONECT   26    2   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₆

Average Mass

366.3690 Da

Monoisotopic Mass

366.11034 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(C)(C)C1=CC2=C(O)C3=C(OC=C(C3=O)C3=CC=C(O)C=C3)C=C2O1

InChI Identifier

InChI=1S/C21H18O6/c1-21(2,25-3)17-8-13-15(27-17)9-16-18(19(13)23)20(24)14(10-26-16)11-4-6-12(22)7-5-11/h4-10,22-23H,1-3H3

InChI Key

ZOHYOAYYYIFCIL-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 isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflav-2-enes

Direct Parent

Isoflavones

Alternative Parents

Substituents

Isoflavone
Furanoisoflavonoid skeleton
Hydroxyisoflavonoid
Furanochromone
Chromone
Benzopyran
1-benzopyran
Benzofuran
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Furan
Vinylogous acid
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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

34966847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125115031

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Erythrinin D (NP0139676)

MOL for NP0139676 (Erythrinin D)

3D MOL for NP0139676 (Erythrinin D)

3D SDF for NP0139676 (Erythrinin D)

3D-SDF for NP0139676 (Erythrinin D)

PDB for NP0139676 (Erythrinin D)

3D PDB for NP0139676 (Erythrinin D)

SMILES for NP0139676 (Erythrinin D)

INCHI for NP0139676 (Erythrinin D)

Structure for NP0139676 (Erythrinin D)

3D Structure for NP0139676 (Erythrinin D)