NP-MRD: Showing NP-Card for 4'-acetyl-3'-senecioyl 3'-hydroxymarmesin (NP0027125)

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Record Information

Version

2.0

Created at

2021-06-19 18:50:10 UTC

Updated at

2021-06-29 23:53:04 UTC

NP-MRD ID

NP0027125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-acetyl-3'-senecioyl 3'-hydroxymarmesin

Provided By

JEOL Database JEOL Logo

Description

4'-acetyl-3'-senecioyl 3'-hydroxymarmesin is found in Opopanax chironium. 4'-acetyl-3'-senecioyl 3'-hydroxymarmesin was first documented in 2004 (Appendino, G., et al.). Based on a literature review very few articles have been published on FOACRIIAKPYTRH-UXHICEINSA-.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120503D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192120503D          

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  8  5  1  0  0  0  0
 14 16  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  2  0  0  0  0
  5  7  1  0  0  0  0
 16 17  2  0  0  0  0
  5  4  1  1  0  0  0
 17 18  1  0  0  0  0
  4  2  1  0  0  0  0
 10 20  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  2  0  0  0  0
 18 12  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 13  1  0  0  0  0
 23 25  1  0  0  0  0
 18 19  1  0  0  0  0
 23 24  2  0  0  0  0
 20 21  1  0  0  0  0
 25 26  2  3  0  0  0
 21  8  1  0  0  0  0
 26 27  1  0  0  0  0
  8  9  1  0  0  0  0
 26 28  1  0  0  0  0
 11 39  1  0  0  0  0
 19 42  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 21 43  1  6  0  0  0
  8 38  1  6  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C(=O)O[C@]1([H])C2=C([H])C3=C(OC(=O)C([H])=C3[H])C([H])=C2O[C@]1([H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-11(2)8-18(24)27-19-14-9-13-6-7-17(23)25-15(13)10-16(14)26-20(19)21(4,5)28-12(3)22/h6-10,19-20H,1-5H3/t19-,20+/m1/s1

> <INCHI_KEY>
FOACRIIAKPYTRH-UXHICEINSA-N

> <FORMULA>
C21H22O7

> <MOLECULAR_WEIGHT>
386.4

> <EXACT_MASS>
386.136553048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.4075867808385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-2-[2-(acetyloxy)propan-2-yl]-7-oxo-2H,3H,7H-furo[3,2-g]chromen-3-yl 3-methylbut-2-enoate

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.3152708873333325

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902124519268094

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
100.45459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[2-(acetyloxy)propan-2-yl]-7-oxo-2H,3H-furo[3,2-g]chromen-3-yl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.5232    3.3604   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    2.0597   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    1.8895   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    1.1184   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -0.1991   -1.4053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2981   -0.0662   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -0.9928   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.9138   -1.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2340   -2.3269   -1.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.9425   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -4.2417   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -4.7196   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -6.0475   -0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -6.6141    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -7.7662    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -5.7654    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -4.5057    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -3.9301    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -2.6191    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -2.1425    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -0.8246    0.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0423   -0.8517    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    0.2646    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    1.2765    1.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    0.0206    3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.9259    3.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    0.4937    5.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.3951    4.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    3.9653   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    3.1860    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    3.8941   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.4816   -3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.4979   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -1.0456   -3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -0.4719   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.0817    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.9988   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -0.5086   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -4.8605   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488   -6.2288    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115   -3.9023    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -1.9856    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.0021    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -1.0147    3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971    1.0165    4.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.7251    6.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -0.5817    4.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    2.9795    4.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    2.7517    3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    2.6278    4.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 13 14  1  0
 14 15  2  0
 19 20  2  0
  8  5  1  0
 14 16  1  0
  5  6  1  0
 10 11  2  0
  5  7  1  0
 16 17  2  0
  5  4  1  1
 17 18  1  0
  4  2  1  0
 10 20  1  0
  2  1  1  0
 11 12  1  0
  2  3  2  0
 18 12  2  0
 21 22  1  0
 22 23  1  0
 12 13  1  0
 23 25  1  0
 18 19  1  0
 23 24  2  0
 20 21  1  0
 25 26  2  3
 21  8  1  0
 26 27  1  0
  8  9  1  0
 26 28  1  0
 11 39  1  0
 19 42  1  0
 16 40  1  0
 17 41  1  0
 21 43  1  6
  8 38  1  6
  6 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  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       0.523   3.360  -0.413  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.159   2.060  -1.061  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.831   1.890  -1.758  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.102   1.118  -0.793  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.018  -0.199  -1.405  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.298  -0.066  -2.917  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.200  -0.993  -0.813  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.344  -0.914  -1.176  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.234  -2.327  -1.545  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.180  -2.942  -0.771  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.602  -4.242  -0.951  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.569  -4.720  -0.069  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.007  -6.048  -0.256  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.965  -6.614   0.574  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.358  -7.766   0.432  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.502  -5.765   1.652  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.100  -4.506   1.845  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.094  -3.930   0.966  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.636  -2.619   1.133  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.676  -2.143   0.249  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.982  -0.825   0.235  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.042  -0.852   1.310  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.017   0.265   2.076  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.643   1.276   1.925  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.031   0.021   3.130  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.545   0.926   3.986  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.546   0.494   5.027  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.224   2.395   4.025  0.00  0.00           C+0
HETATM   29  H   UNK     0      -0.379   3.965  -0.286  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.952   3.186   0.577  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.239   3.894  -1.043  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.501   0.482  -3.429  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.221   0.498  -3.094  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.392  -1.046  -3.398  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.146  -0.472  -1.006  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.133  -1.082   0.274  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.279  -1.999  -1.237  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.080  -0.509  -1.886  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.202  -4.861  -1.746  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.249  -6.229   2.285  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.511  -3.902   2.646  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.008  -1.986   1.933  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.699   0.002   0.293  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.358  -1.015   3.191  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.497   1.016   4.880  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.173   0.725   6.030  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.750  -0.582   4.989  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.151   2.979   4.060  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.672   2.752   3.155  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.639   2.628   4.920  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    8    6    7    4                                             
CONECT    6    5   32   33   34                                             
CONECT    7    5   35   36   37                                             
CONECT    8    5   21    9   38                                             
CONECT    9   10    8                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   18   13                                                  
CONECT   13   14   12                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   40                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   12   19                                                  
CONECT   19   20   18   42                                                  
CONECT   20   19   10   21                                                  
CONECT   21   22   20    8   43                                             
CONECT   22   21   23                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   26   44                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   45   46   47                                             
CONECT   28   26   48   49   50                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39   11                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   25                                                            
CONECT   45   27                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   28                                                            
CONECT   50   28                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
    0.5232    3.3604   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    2.0597   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    1.8895   -1.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    1.1184   -0.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -0.1991   -1.4053 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2981   -0.0662   -2.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -0.9928   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.9138   -1.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2340   -2.3269   -1.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799   -2.9425   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -4.2417   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693   -4.7196   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070   -6.0475   -0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648   -6.6141    0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -7.7662    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -5.7654    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -4.5057    1.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -3.9301    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -2.6191    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -2.1425    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -0.8246    0.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0423   -0.8517    1.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171    0.2646    2.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    1.2765    1.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314    0.0206    3.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.9259    3.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463    0.4937    5.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.3951    4.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    3.9653   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    3.1860    0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387    3.8941   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.4816   -3.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    0.4979   -3.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -1.0456   -3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457   -0.4719   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.0817    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -1.9988   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -0.5086   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -4.8605   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488   -6.2288    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115   -3.9023    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081   -1.9856    1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.0021    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583   -1.0147    3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971    1.0165    4.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.7251    6.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -0.5817    4.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    2.9795    4.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    2.7517    3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6393    2.6278    4.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 13 14  1  0
 14 15  2  0
 19 20  2  0
  8  5  1  0
 14 16  1  0
  5  6  1  0
 10 11  2  0
  5  7  1  0
 16 17  2  0
  5  4  1  1
 17 18  1  0
  4  2  1  0
 10 20  1  0
  2  1  1  0
 11 12  1  0
  2  3  2  0
 18 12  2  0
 21 22  1  0
 22 23  1  0
 12 13  1  0
 23 25  1  0
 18 19  1  0
 23 24  2  0
 20 21  1  0
 25 26  2  3
 21  8  1  0
 26 27  1  0
  8  9  1  0
 26 28  1  0
 11 39  1  0
 19 42  1  0
 16 40  1  0
 17 41  1  0
 21 43  1  6
  8 38  1  6
  6 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 25 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₇

Average Mass

386.4000 Da

Monoisotopic Mass

386.13655 Da

IUPAC Name

(2S,3R)-2-[2-(acetyloxy)propan-2-yl]-7-oxo-2H,3H,7H-furo[3,2-g]chromen-3-yl 3-methylbut-2-enoate

Traditional Name

(2S,3R)-2-[2-(acetyloxy)propan-2-yl]-7-oxo-2H,3H-furo[3,2-g]chromen-3-yl 3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]C(C(=O)O[C@]1([H])C2=C([H])C3=C(OC(=O)C([H])=C3[H])C([H])=C2O[C@]1([H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H22O7/c1-11(2)8-18(24)27-19-14-9-13-6-7-17(23)25-15(13)10-16(14)26-20(19)21(4,5)28-12(3)22/h6-10,19-20H,1-5H3/t19-,20+/m1/s1

InChI Key

FOACRIIAKPYTRH-UXHICEINSA-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

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Opopanax chironium	JEOL database	Appendino, G., et al, J. Nat. Prod. 67, 532 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Fatty acid ester
Pyranone
Dicarboxylic acid or derivatives
Pyran
Fatty acyl
Benzenoid
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.6	ALOGPS
logP	3.32	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.45 m³·mol⁻¹	ChemAxon
Polarizability	40.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10187605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21577232

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Appendino, G., et al. (2004). Appendino, G., et al, J. Nat. Prod. 67, 532 (2004). J. Nat. Prod..

Showing NP-Card for 4'-acetyl-3'-senecioyl 3'-hydroxymarmesin (NP0027125)

MOL for NP0027125 (4'-acetyl-3'-senecioyl 3'-hydroxymarmesin)

3D MOL for NP0027125 (4'-acetyl-3'-senecioyl 3'-hydroxymarmesin)

3D SDF for NP0027125 (4'-acetyl-3'-senecioyl 3'-hydroxymarmesin)

3D-SDF for NP0027125 (4'-acetyl-3'-senecioyl 3'-hydroxymarmesin)

PDB for NP0027125 (4'-acetyl-3'-senecioyl 3'-hydroxymarmesin)

3D PDB for NP0027125 (4'-acetyl-3'-senecioyl 3'-hydroxymarmesin)

SMILES for NP0027125 (4'-acetyl-3'-senecioyl 3'-hydroxymarmesin)

INCHI for NP0027125 (4'-acetyl-3'-senecioyl 3'-hydroxymarmesin)

Structure for NP0027125 (4'-acetyl-3'-senecioyl 3'-hydroxymarmesin)

3D Structure for NP0027125 (4'-acetyl-3'-senecioyl 3'-hydroxymarmesin)