NP-MRD: Showing NP-Card for 5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one (NP0160183)

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Record Information

Version

2.0

Created at

2022-09-02 18:04:37 UTC

Updated at

2022-09-02 18:04:38 UTC

NP-MRD ID

NP0160183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one

Description

Yukomarin belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. 5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one is found in Citrus yuko. Based on a literature review very few articles have been published on Yukomarin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220042D          

 51 56  0  0  0  0            999 V2000
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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  2 54  1  0
  1 52  1  0
  1 53  1  0
  7 61  1  0
 10 62  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 51 97  1  0
 29 78  1  0
 49 91  1  0
 49 92  1  0
 49 93  1  0
 50 94  1  0
 50 95  1  0
 50 96  1  0
 42 88  1  0
 43 89  1  0
 46 90  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
M  END


  Mrv1652309022220042D          

 51 56  0  0  0  0            999 V2000
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5901    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3197    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.8579    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    0.7145   -0.4125    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
   -0.7145   -0.4125    0.0000 O   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 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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
 30 45  1  0  0  0  0
 45 46  1  0  0  0  0
 31 47  1  0  0  0  0
 47 48  1  0  0  0  0
 28 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 27 51  2  0  0  0  0
 11 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160183

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)C(=C3)C3=CC4=C(OC3(C)C)C(=C3OC(=O)C=CC3=C4O)C(C)(C)C=C)C(=C2OC1=O)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C43H46O8/c1-14-39(4,5)28-21-23-33(46)25-20-27(43(12,13)51-37(25)31(41(8,9)16-3)35(23)49-38(28)47)26-19-24-32(45)22-17-18-29(44)48-34(22)30(40(6,7)15-2)36(24)50-42(26,10)11/h14-21,45-46H,1-3H2,4-13H3

> <INCHI_KEY>
DEFSZYOYXZUSJE-UHFFFAOYSA-N

> <FORMULA>
C43H46O8

> <MOLECULAR_WEIGHT>
690.833

> <EXACT_MASS>
690.319268441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
78.16694931468547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
7.65

> <JCHEM_LOGP>
8.833734649999997

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.65592224930393

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0530410479104555

> <JCHEM_PKA_STRONGEST_BASIC>
-4.63272029923479

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
202.65450000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.902   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.442   2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.877   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.797   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.672   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.809   5.297   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.819   3.583   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.541  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.461  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.818  -1.306   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.541  -0.054   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   51                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17                                                            
CONECT   19   13    8   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    6   22                                                  
CONECT   22   21                                                            
CONECT   23   12   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   51                                                  
CONECT   28   27   29   48                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32   47                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36                                                            
CONECT   38   32   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   38   45                                                  
CONECT   45   44   30   46                                                  
CONECT   46   45                                                            
CONECT   47   31   48                                                       
CONECT   48   47   28   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   27   11                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₄₆O₈

Average Mass

690.8330 Da

Monoisotopic Mass

690.31927 Da

IUPAC Name

5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)-2H,8H-pyrano[3,2-g]chromen-2-one

Traditional Name

5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)C1=CC2=C(O)C3=C(OC(C)(C)C(=C3)C3=CC4=C(OC3(C)C)C(=C3OC(=O)C=CC3=C4O)C(C)(C)C=C)C(=C2OC1=O)C(C)(C)C=C

InChI Identifier

InChI=1S/C43H46O8/c1-14-39(4,5)28-21-23-33(46)25-20-27(43(12,13)51-37(25)31(41(8,9)16-3)35(23)49-38(28)47)26-19-24-32(45)22-17-18-29(44)48-34(22)30(40(6,7)15-2)36(24)50-42(26,10)11/h14-21,45-46H,1-3H2,4-13H3

InChI Key

DEFSZYOYXZUSJE-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

Species Name	Source	Reference
Citrus yuko	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	7.65	ALOGPS
logP	8.83	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	7.05	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	202.65 m³·mol⁻¹	ChemAxon
Polarizability	78.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00058815

Chemspider ID

10211651

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15372935

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one (NP0160183)

MOL for NP0160183 (5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

3D MOL for NP0160183 (5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

3D SDF for NP0160183 (5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

3D-SDF for NP0160183 (5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

PDB for NP0160183 (5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

3D PDB for NP0160183 (5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

SMILES for NP0160183 (5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

INCHI for NP0160183 (5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

Structure for NP0160183 (5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)

3D Structure for NP0160183 (5-hydroxy-7-[5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-3-yl]-8,8-dimethyl-3,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-2-one)