NP-MRD: Showing NP-Card for [(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate (NP0208820)

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Record Information

Version

2.0

Created at

2022-09-05 05:59:00 UTC

Updated at

2022-09-05 05:59:01 UTC

NP-MRD ID

NP0208820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate

Description

Cimifugin 3-methylbutanoate belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system. [(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate is found in Ammi visnaga. Based on a literature review very few articles have been published on Cimifugin 3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207592D          

 28 30  0  0  1  0            999 V2000
   -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 O   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
   -4.2868   -0.0000    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
   -2.1434    1.2375    0.0000 O   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    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    2.0625    0.0000 O   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
    2.8579    0.8250    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
   -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
   -2.1434   -1.2375    0.0000 O   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
   -5.0714    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2064    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 21  2  0  0  0  0
  7 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
  4 28  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -1.4436   -2.9306    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7506   -1.6117    1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6858   -0.6182    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.3238   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8318    0.6429   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6297    1.3319   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917    1.0562   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    1.6877   -0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    1.4279   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    2.1765   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782    1.4963    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    0.2146   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -0.4122   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037   -0.4663    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847   -0.3765   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141   -1.0442    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285    1.1125   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    0.4569    0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -0.2497    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -1.1536    2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152    0.0727    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    0.7190   -1.6577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -0.1975   -1.0961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1369    0.4432   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614    1.1467   -1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9163   -0.6817    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522    1.2526    0.6071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486   -0.9113   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -3.4389    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -2.9192    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -3.4940    0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    2.0995   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    3.2287    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    2.1067   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8939    0.0427    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493   -1.5421    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -0.8103   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7325   -0.2702    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   -1.6815    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375   -1.6763   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7239    1.6653    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859    1.3179   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753    1.4447   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.1986    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3197   -0.9057   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0063    1.3561   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3400    0.4368   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6843    2.1001   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8290   -0.9410   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1639   -0.4216    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3037   -1.6175    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5186    2.1684    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -0.7037    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -2.0043   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 21  2  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4 28  1  0
 28 23  1  0
 23 22  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  4  3  1  0
  7 21  1  0
 22  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 18 44  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
  6 32  1  0
 28 53  1  0
 28 54  1  0
 23 45  1  6
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
M  END


  Mrv1652309052207592D          

 28 30  0  0  1  0            999 V2000
   -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 O   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
   -4.2868   -0.0000    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
   -2.1434    1.2375    0.0000 O   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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    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    2.0625    0.0000 O   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
    2.8579    0.8250    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
   -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
   -2.1434   -1.2375    0.0000 O   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
   -5.0714    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3814    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2064    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 21  2  0  0  0  0
  7 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)C=C(COC(=O)CC(C)C)OC2=CC2=C1C[C@H](O2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-11(2)6-18(23)26-10-12-7-14(22)19-16(27-12)9-15-13(20(19)25-5)8-17(28-15)21(3,4)24/h7,9,11,17,24H,6,8,10H2,1-5H3/t17-/m0/s1

> <INCHI_KEY>
NHUJMCLEPMGPOW-KRWDZBQOSA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.432

> <EXACT_MASS>
390.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.14125055439801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2H,3H,5H-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate

> <JCHEM_LOGP>
2.489255047333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.358976585527426

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.422648126242706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106437298307964

> <JCHEM_POLAR_SURFACE_AREA>
91.29

> <JCHEM_REFRACTIVITY>
102.8344

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2H,3H-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.467   2.016   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.372   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.912   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.452   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.912   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.912  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.467  -0.476   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    3    7                                                  
CONECT   22    5   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   23    4                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Value	Source
Cimifugin 3-methylbutanoic acid	Generator

Chemical Formula

C₂₁H₂₆O₇

Average Mass

390.4320 Da

Monoisotopic Mass

390.16785 Da

IUPAC Name

[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2H,3H,5H-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate

Traditional Name

[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2H,3H-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C=C(COC(=O)CC(C)C)OC2=CC2=C1C[C@H](O2)C(C)(C)O

InChI Identifier

InChI=1S/C21H26O7/c1-11(2)6-18(23)26-10-12-7-14(22)19-16(27-12)9-15-13(20(19)25-5)8-17(28-15)21(3,4)24/h7,9,11,17,24H,6,8,10H2,1-5H3/t17-/m0/s1

InChI Key

NHUJMCLEPMGPOW-KRWDZBQOSA-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
Ammi visnaga	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Furanochromones

Alternative Parents

Substituents

Furanochromone
Coumaran
Anisole
Phenol ether
Alkyl aryl ether
Fatty acid ester
Pyranone
Fatty acyl
Pyran
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous ester
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	2.49	ChemAxon
pKa (Strongest Acidic)	13.42	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.83 m³·mol⁻¹	ChemAxon
Polarizability	42.14 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

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

73212328

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate (NP0208820)

MOL for NP0208820 ([(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate)

3D MOL for NP0208820 ([(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate)

3D SDF for NP0208820 ([(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate)

3D-SDF for NP0208820 ([(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate)

PDB for NP0208820 ([(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate)

3D PDB for NP0208820 ([(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate)

SMILES for NP0208820 ([(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate)

INCHI for NP0208820 ([(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate)

Structure for NP0208820 ([(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate)

3D Structure for NP0208820 ([(2s)-2-(2-hydroxypropan-2-yl)-4-methoxy-5-oxo-2h,3h-furo[3,2-g]chromen-7-yl]methyl 3-methylbutanoate)