NP-MRD: Showing NP-Card for 2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate (NP0167674)

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Record Information

Version

1.0

Created at

2022-09-03 03:18:57 UTC

Updated at

2022-09-03 03:18:57 UTC

NP-MRD ID

NP0167674

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate

Description

2-Methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}phenyl acetate belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. 2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate is found in Calopogonium mucunoides. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on 2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}phenyl acetate (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205182D          

 29 31  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   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
    3.5724   -1.2375    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
    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -7.6973    0.3075    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465    0.2187    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6828   -0.0448    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -0.2193    1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6061   -0.4804    1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -0.5715    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -0.8481    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -1.8319    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317   -2.1357    1.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   -1.4896    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255   -1.8121    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4170   -1.1325   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -1.5049   -0.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -1.0077   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    0.4107   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591    0.7312   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    2.1444    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3443   -0.3359    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -0.1371   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5437    0.1788   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602   -0.4919   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -0.1456   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    0.7681   -1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -0.3942   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -0.1352   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    0.0505   -1.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0211    1.2633   -2.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8545    1.4599   -3.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828    2.2796   -1.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2765    1.1427    2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7626    0.5173    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5529   -0.6119    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664   -0.1511    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207   -0.6207    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -2.3928    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -2.6070    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973   -1.6770   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591   -1.1173   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    1.2239   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    2.3095    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.4120   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5423   -0.8638   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8789   -1.0449    0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2919    0.0686    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.4048   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442    0.9637   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.4545   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7705    0.8356   -3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1831    2.5176   -3.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2996    1.1916   -4.3941 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
  4  5  1  0
  5  6  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 25  3  1  0
 22  7  1  0
 21 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 24 48  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
  8 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
M  END


  Mrv1652309032205182D          

 29 31  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    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 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   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
    3.5724   -1.2375    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
    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0167674

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC(C)=O)C1=COC2=CC(OCC=C(C)C)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O6/c1-14(2)9-10-27-17-6-7-18-21(12-17)28-13-19(23(18)25)16-5-8-20(26-4)22(11-16)29-15(3)24/h5-9,11-13H,10H2,1-4H3

> <INCHI_KEY>
QLKYJUBBIKGKSJ-UHFFFAOYSA-N

> <FORMULA>
C23H22O6

> <MOLECULAR_WEIGHT>
394.423

> <EXACT_MASS>
394.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.751265275691765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}phenyl acetate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.9907328873333325

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.522996595071868

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
108.9172

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   10   22                                                  
CONECT   22   21    7   23                                                  
CONECT   23   22                                                            
CONECT   24    6   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
2-Methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}phenyl acetic acid	Generator

Chemical Formula

C₂₃H₂₂O₆

Average Mass

394.4230 Da

Monoisotopic Mass

394.14164 Da

IUPAC Name

2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}phenyl acetate

Traditional Name

2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC(C)=O)C1=COC2=CC(OCC=C(C)C)=CC=C2C1=O

InChI Identifier

InChI=1S/C23H22O6/c1-14(2)9-10-27-17-6-7-18-21(12-17)28-13-19(23(18)25)16-5-8-20(26-4)22(11-16)29-15(3)24/h5-9,11-13H,10H2,1-4H3

InChI Key

QLKYJUBBIKGKSJ-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
Calopogonium mucunoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

4p-o-methylisoflavone
Isoflavone
Chromone
1-benzopyran
Phenol ester
Benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.94	ALOGPS
logP	3.99	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.92 m³·mol⁻¹	ChemAxon
Polarizability	42.75 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

162820351

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Micalizzi E, Vaudano AE, Ballerini A, Talami F, Giovannini G, Turchi G, Cioclu MC, Giunta L, Meletti S: Ictal Apnea: a prospective monocentric study in patients with epilepsy. Eur J Neurol. 2022 Sep 3. doi: 10.1111/ene.15547. [PubMed:36057450 ]
Jiang S, Guo P, Heo HY, Zhang Y, Wu J, Jin Y, Laterra J, Eberhart CG, Lim M, Blakeley JO: Radiomics analysis of amide proton transfer-weighted and structural MR images for treatment response assessment in malignant gliomas. NMR Biomed. 2022 Sep 3:e4824. doi: 10.1002/nbm.4824. [PubMed:36057449 ]
Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
Lebel V, Argiropoulos N, Robins S, Charbonneau L, Feeley N: Family-centred care and breastfeeding self-efficacy determined how ready mothers were for their infants to be discharged from a neonatal intensive care unit. Acta Paediatr. 2022 Sep 3. doi: 10.1111/apa.16538. [PubMed:36057447 ]
Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
LOTUS database [Link]

Showing NP-Card for 2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate (NP0167674)

MOL for NP0167674 (2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate)

3D MOL for NP0167674 (2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate)

3D SDF for NP0167674 (2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate)

3D-SDF for NP0167674 (2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate)

PDB for NP0167674 (2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate)

3D PDB for NP0167674 (2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate)

SMILES for NP0167674 (2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate)

INCHI for NP0167674 (2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate)

Structure for NP0167674 (2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate)

3D Structure for NP0167674 (2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate)