NP-MRD: Showing NP-Card for 8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate (NP0256961)

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Record Information

Version

2.0

Created at

2022-09-07 21:57:18 UTC

Updated at

2022-09-07 21:57:19 UTC

NP-MRD ID

NP0256961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate

Description

Edulisin IV belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Edulisin IV is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Edulisin IV has been detected, but not quantified in, green vegetables. This could make edulisin IV a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208012D          

 26 28  0  0  0  0            999 V2000
    1.6777    0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    0.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.9400    4.3296   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    3.3836    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    2.0784   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.8962   -1.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    1.0040    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842   -0.2413   -0.3848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0676   -1.3163    0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009   -1.9388    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -2.9870    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -3.4064    1.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841   -2.7823    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -3.1925    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302   -2.5323   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.4955   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1759   -0.8462   -1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -1.1459   -0.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -1.7369    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0618   -1.3274    1.0721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1129   -0.7381   -0.2124 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1915    0.2928   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    0.8724   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    1.3347    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4233   -0.4003   -0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    0.2018   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -0.6473    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    1.4229   -0.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    5.3425   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    3.9375   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    4.4750   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113    3.3149    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    3.8097    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -0.1431   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -3.4877    2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -4.2264    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -4.0284    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0517   -2.8101   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -1.5808   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    0.4107   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700    0.7239   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    1.9458   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    2.2807    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.9635    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    1.5175    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267    0.0230    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497   -1.4789   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360   -1.0710    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6 19  1  0
 19 18  1  0
 18  8  1  0
  8  7  2  0
  7 17  1  0
 17 11  2  0
 11 10  1  0
 10  9  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
  7  6  1  0
 16 17  1  0
  9  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  6
 19 37  1  6
 10 34  1  0
  9 33  1  0
 12 35  1  0
 13 36  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 25 44  1  0
 25 45  1  0
 25 46  1  0
M  END


  Mrv0541 02241208012D          

 26 28  0  0  0  0            999 V2000
    1.6777    0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0778    0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1055    0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055    0.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O7/c1-5-13(21)24-17-15-12(23-18(17)19(3,4)26-10(2)20)8-6-11-7-9-14(22)25-16(11)15/h6-9,17-18H,5H2,1-4H3

> <INCHI_KEY>
YPBNKPNGOBYSJH-UHFFFAOYSA-N

> <FORMULA>
C19H20O7

> <MOLECULAR_WEIGHT>
360.3579

> <EXACT_MASS>
360.120902994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.50788650368246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl propanoate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.3961841276666673

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904487869967742

> <JCHEM_POLAR_SURFACE_AREA>
88.13

> <JCHEM_REFRACTIVITY>
90.47829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[2-(acetyloxy)propan-2-yl]-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.132   1.326   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.798   2.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.466   1.326   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.146  -0.180   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.174  -1.324   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.386  -0.342   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.012   1.064   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.868   2.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.868   3.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.466   4.404   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.798   3.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.132   4.404   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.466   3.635   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.466   2.095   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.797   1.326   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.925  -3.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.156  -1.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.822  -2.443   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.487  -0.903   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.027  -0.903   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.797   0.430   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.797  -2.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.508  -2.094   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.508  -3.634   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.842  -1.324   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.842  -4.404   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   23                                                       
CONECT    6    4    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    1   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    6   16   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    5   24   25                                                  
CONECT   24   23   26                                                       
CONECT   25   23                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

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Synonyms

Value	Source
8-[2-(Acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-H]chromen-9-yl propanoic acid	Generator
3'-Propionyloxy-4'-acetoxy-2',3'-dihydrooroselol	MeSH
3'-Propyryloxy-4'-acetoxy-2',3'-dihydrooroselol	MeSH
Edulisin IV	MeSH

Chemical Formula

C₁₉H₂₀O₇

Average Mass

360.3579 Da

Monoisotopic Mass

360.12090 Da

IUPAC Name

8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl propanoate

Traditional Name

8-[2-(acetyloxy)propan-2-yl]-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O

InChI Identifier

InChI=1S/C19H20O7/c1-5-13(21)24-17-15-12(23-18(17)19(3,4)26-10(2)20)8-6-11-7-9-14(22)25-16(11)15/h6-9,17-18H,5H2,1-4H3

InChI Key

YPBNKPNGOBYSJH-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 angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Pyranone
Dicarboxylic acid or derivatives
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Carbonyl group
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
logP	2.88	ALOGPS
logP	2.4	ChemAxon
logS	-4.1	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	90.48 m³·mol⁻¹	ChemAxon
Polarizability	36.51 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

HMDB0041196

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021095

KNApSAcK ID

C00019858

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate (NP0256961)

MOL for NP0256961 (8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate)

3D MOL for NP0256961 (8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate)

3D SDF for NP0256961 (8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate)

3D-SDF for NP0256961 (8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate)

PDB for NP0256961 (8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate)

3D PDB for NP0256961 (8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate)

SMILES for NP0256961 (8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate)

INCHI for NP0256961 (8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate)

Structure for NP0256961 (8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate)

3D Structure for NP0256961 (8-[2-(acetyloxy)propan-2-yl]-2-oxo-8h,9h-furo[2,3-h]chromen-9-yl propanoate)