NP-MRD: Showing NP-Card for 2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone (NP0066424)

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Record Information

Version

2.0

Created at

2022-04-28 10:41:02 UTC

Updated at

2022-04-28 10:41:02 UTC

NP-MRD ID

NP0066424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone

Description

UNII-08JX7S1EKM component NJAMLUYVOHURJN-LBPRGKRZSA-N belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone is found in Fusarium equiseti and Fusarium roseum graminearum. Based on a literature review very few articles have been published on UNII-08JX7S1EKM component NJAMLUYVOHURJN-LBPRGKRZSA-N.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212412D          

 27 28  0  0  1  0            999 V2000
   -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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 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
    1.4289    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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 O   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 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  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
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.8574    3.7614    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9357    2.9868   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    3.3481   -1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2364    1.8513    0.2914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    1.1020   -0.5867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8309   -0.3009   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -1.0114    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665   -2.3156    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -3.1546    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -2.8227   -0.6604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    1.1954   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    0.5200   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -0.0208   -1.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    0.4449   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    1.0275    0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.9584    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    0.3145    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -0.2627   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733   -0.1859   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132   -0.7939   -2.3551 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175   -0.9356   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473   -1.7282   -2.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730   -0.6787   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258   -0.6645    0.2793 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8296   -0.1857    0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1841   -2.0583    0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    0.2256    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748    4.8517    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9102    3.6993    0.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131    3.4827    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3721    1.5445    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    1.5948   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1787   -0.8447   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8356   -0.2258   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956   -3.8189    1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -2.5934    2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6200   -3.8552    1.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436    2.2897    0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    0.8637    1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    1.5313    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592    1.4045    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -0.3144   -3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -1.7365   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    0.3631   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -1.4356   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112   -1.0594    0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563    0.4777   -0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777    0.4324    1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -2.5653    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -2.0204    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -2.6820    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
 27 24  1  0
 24 25  1  6
 24 26  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 18  1  0
 18 19  2  0
 19 20  1  0
 19 14  1  0
 18 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  6
  6 33  1  0
  6 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 25 46  1  0
 25 47  1  0
 25 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 23 44  1  0
 23 45  1  0
 20 42  1  0
 20 43  1  0
M  END


  Mrv1652304282212412D          

 27 28  0  0  1  0            999 V2000
   -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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 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
    1.4289    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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 O   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 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  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
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0066424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N[C@H](COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O6/c1-10(22)21-12(9-26-11(2)23)7-14(24)13-5-6-16-17(18(13)20)15(25)8-19(3,4)27-16/h5-6,12H,7-9,20H2,1-4H3,(H,21,22)/t12-/m0/s1

> <INCHI_KEY>
NJAMLUYVOHURJN-LBPRGKRZSA-N

> <FORMULA>
C19H24N2O6

> <MOLECULAR_WEIGHT>
376.409

> <EXACT_MASS>
376.163436501

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.75453766431474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl acetate

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.9799570506666668

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.193274443164636

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.845662278153352

> <JCHEM_PKA_STRONGEST_BASIC>
0.4747014862414781

> <JCHEM_POLAR_SURFACE_AREA>
124.79000000000002

> <JCHEM_REFRACTIVITY>
97.84140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12   13                                             
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    3                                                            
CONECT   15    2   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄N₂O₆

Average Mass

376.4090 Da

Monoisotopic Mass

376.16344 Da

IUPAC Name

(2S)-4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl acetate

Traditional Name

(2S)-4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@H](COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N

InChI Identifier

InChI=1S/C19H24N2O6/c1-10(22)21-12(9-26-11(2)23)7-14(24)13-5-6-16-17(18(13)20)15(25)8-19(3,4)27-16/h5-6,12H,7-9,20H2,1-4H3,(H,21,22)/t12-/m0/s1

InChI Key

NJAMLUYVOHURJN-LBPRGKRZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Fusarium equiseti	Fungi	KNApSAcK
Fusarium roseum graminearum	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Chromone
Butyrophenone
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Acetamide
Vinylogous amide
Secondary carboxylic acid amide
Ketone
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	1.16	ALOGPS
logP	0.98	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.79 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.84 m³·mol⁻¹	ChemAxon
Polarizability	39.75 Å³	ChemAxon
Number of Rings	2	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

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

122201320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone (NP0066424)

MOL for NP0066424 (2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone)

3D MOL for NP0066424 (2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone)

3D SDF for NP0066424 (2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone)

3D-SDF for NP0066424 (2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone)

PDB for NP0066424 (2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone)

3D PDB for NP0066424 (2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone)

SMILES for NP0066424 (2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone)

INCHI for NP0066424 (2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone)

Structure for NP0066424 (2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone)

3D Structure for NP0066424 (2,2-Dimethyl-5-amino-6-(3'-N-acetyl-4'-O-acetylbutyryl)-4-chromone)