NP-MRD: Showing NP-Card for 7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one (NP0298691)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 10:06:33 UTC

Updated at

2022-09-10 10:06:33 UTC

NP-MRD ID

NP0298691

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one

Description

Excavatin I belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one is found in Clausena excavata. Based on a literature review very few articles have been published on Excavatin I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102212062D          

 25 27  0  0  0  0            999 V2000
   -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
   -1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724   -0.4125    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -4.3260   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455   -0.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.2250   -0.2274    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    1.1353    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    1.7859    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    1.2230    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817    1.1287   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.6116   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.4803   -2.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -0.0222   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798   -0.4312   -1.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579   -0.9426   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4677   -1.3246    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061   -1.1912    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705   -1.5457    2.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982   -0.6976    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420   -0.3093    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.2064    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    1.7897    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    1.0900   -0.1173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0271   -0.3065    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854   -0.3918   -0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1411   -1.5183    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1458   -0.5498   -1.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435    0.9374   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1543    1.2189    0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8741    1.8224   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -0.4129    2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294   -0.9419    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -0.3332    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    2.7811    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.9299    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    0.2563    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877    0.8003   -2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -0.1304   -3.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313   -1.0252   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679   -1.7257   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.2771    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366    1.8723    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    2.8335    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.0443   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -0.3956    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -1.1037   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438   -1.3508    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1937   -1.5862   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5765   -2.4516    0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6112   -1.3291   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  6
 20 23  1  0
 23 24  2  0
 23 25  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 25 18  1  0
 16  6  1  0
 15  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  6
 19 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 16 36  1  0
M  END


  Mrv1652309102212062D          

 25 27  0  0  0  0            999 V2000
   -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
   -1.4289   -1.6500    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
    0.0000   -1.6500    0.0000 O   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    3.5724   -0.4125    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -4.3260   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301   -1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5455   -0.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586   -0.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298691

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC1CC(C)(O)C(=O)O1)=C/COC1=CC=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-12(9-15-11-19(2,22)18(21)24-15)7-8-23-14-5-3-13-4-6-17(20)25-16(13)10-14/h3-7,10,15,22H,8-9,11H2,1-2H3/b12-7+

> <INCHI_KEY>
QEUOCUPPPSPUBH-KPKJPENVSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83371560575994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2E)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}-2H-chromen-2-one

> <JCHEM_LOGP>
2.2116258913333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.501858688966156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8914870094462026

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
91.53859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.075  -2.936   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.106  -1.792   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.136  -2.936   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.352  -0.887   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.336  -0.458   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.962   0.949   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.829  -0.778   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15    6                                                       
CONECT   17    2   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₆

Average Mass

344.3630 Da

Monoisotopic Mass

344.12599 Da

IUPAC Name

7-{[(2E)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}-2H-chromen-2-one

Traditional Name

7-{[(2E)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one

CAS Registry Number

Not Available

SMILES

C\C(CC1CC(C)(O)C(=O)O1)=C/COC1=CC=C2C=CC(=O)OC2=C1

InChI Identifier

InChI=1S/C19H20O6/c1-12(9-15-11-19(2,22)18(21)24-15)7-8-23-14-5-3-13-4-6-17(20)25-16(13)10-14/h3-7,10,15,22H,8-9,11H2,1-2H3/b12-7+

InChI Key

QEUOCUPPPSPUBH-KPKJPENVSA-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
Clausena excavata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Gamma butyrolactone
Benzenoid
Pyran
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.21	ChemAxon
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.54 m³·mol⁻¹	ChemAxon
Polarizability	35.83 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039191

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

15872297

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one (NP0298691)

MOL for NP0298691 (7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one)

3D MOL for NP0298691 (7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one)

3D SDF for NP0298691 (7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one)

3D-SDF for NP0298691 (7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one)

PDB for NP0298691 (7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one)

3D PDB for NP0298691 (7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one)

SMILES for NP0298691 (7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one)

INCHI for NP0298691 (7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one)

Structure for NP0298691 (7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one)

3D Structure for NP0298691 (7-{[(2e)-4-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)-3-methylbut-2-en-1-yl]oxy}chromen-2-one)