NP-MRD: Showing NP-Card for Malbranpyrrole D (NP0008745)

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Record Information

Version

2.0

Created at

2020-12-09 06:15:43 UTC

Updated at

2021-07-15 17:01:17 UTC

NP-MRD ID

NP0008745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malbranpyrrole D

Provided By

NPAtlas

Description

Malbranpyrrole D is found in Malbranchea and Malbranchea cinnamomea. Based on a literature review very few articles have been published on 6-[(1E,3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2H,3H,4H-furo[3,2-c]pyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106123D          

 47 49  0  0  0  0            999 V2000
    4.1094   -1.3148   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.1669   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5215    2.3214    2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106123D          

 47 49  0  0  0  0            999 V2000
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 12 33  1  0  0  0  0
 14 34  1  6  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C([H])C(Cl)=C1\C([H])=C(\C([H])=C([H])C1=C(C2=C(C(=O)O1)C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O2)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClNO3/c1-11(10-15-14(21)8-9-22-15)6-7-16-12(2)18-17(19(23)25-16)20(4,5)13(3)24-18/h6-10,13,22H,1-5H3/b7-6?,11-10+/t13-/m0/s1

> <INCHI_KEY>
IMYZEZLKASQAKN-MVQNEBOGSA-N

> <FORMULA>
C20H22ClNO3

> <MOLECULAR_WEIGHT>
359.85

> <EXACT_MASS>
359.1288213

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.38243210754925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-6-[(3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2H,3H,4H-furo[3,2-c]pyran-4-one

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
4.338924311666666

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.416738559043903

> <JCHEM_PKA_STRONGEST_BASIC>
-4.881536866593834

> <JCHEM_POLAR_SURFACE_AREA>
51.32

> <JCHEM_REFRACTIVITY>
102.97840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-[(3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2H-furo[3,2-c]pyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.1094   -1.3148   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.1669   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.0217   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    0.1862    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218    0.3745    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    1.2840    1.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    1.3907    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    2.3214    2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    0.5609    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.4274   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -0.5184   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -1.6420   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -1.1755   -0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -0.3947   -0.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1137   -1.2116   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    0.4580    0.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9468   -0.1645    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732    1.8421    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    0.6971   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    0.6185   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863    0.1159   -1.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    0.2685   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    0.8886    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.1110    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481    1.8950    2.3305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -1.1083   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -2.1423   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -1.7559   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.9225   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    1.1495    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.3482   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.1922   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -2.4311   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.2398   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -1.5740   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -0.5493    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636   -2.1170    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -1.1890    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982    0.4014    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503   -0.1389    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356    1.7031    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    2.5130    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008    2.1571   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    1.5403    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887   -0.3237   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218   -0.0644   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    1.1343    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
  2 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 11  5  2  0
 24 20  2  0
 16  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  6
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.109  -1.315  -1.271  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.521  -0.167  -0.507  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.184   0.022  -0.196  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.017   0.186   0.075  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.322   0.375   0.385  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.858   1.284   1.160  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.129   1.391   1.378  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.522   2.321   2.157  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.063   0.561   0.822  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.610  -0.427  -0.001  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.264  -0.518  -0.213  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.772  -1.642  -1.054  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.713  -1.176  -0.480  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.863  -0.395  -0.313  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.114  -1.212  -0.130  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.541   0.458   0.869  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.947  -0.165   2.164  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.173   1.842   0.738  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.448   0.697  -0.013  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.870   0.619  -0.142  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.586   0.116  -1.131  0.00  0.00           N+0
HETATM   22  C   UNK     0       7.887   0.269  -0.838  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.013   0.889   0.376  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.732   1.111   0.817  0.00  0.00           C+0
HETATM   25 Cl   UNK     0       6.348   1.895   2.330  0.00  0.00          Cl+0
HETATM   26  H   UNK     0       4.199  -1.108  -2.343  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.294  -2.142  -1.248  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.948  -1.756  -0.750  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.710  -0.923  -1.144  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.448   1.149   0.984  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.387  -1.348  -2.018  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.009  -2.192  -0.426  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.588  -2.431  -1.143  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.021   0.240  -1.208  0.00  0.00           H+0
HETATM   35  H   UNK     0      -6.402  -1.574  -1.161  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.903  -0.549   0.223  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.964  -2.117   0.467  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.543  -1.189   2.226  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.498   0.401   3.002  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.050  -0.139   2.349  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.236   1.703   0.989  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.702   2.513   1.451  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.101   2.157  -0.306  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.014   1.540   0.554  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.289  -0.324  -2.025  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.722  -0.064  -1.483  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.955   1.134   0.852  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   19                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12    5                                                  
CONECT   12   11   31   32   33                                             
CONECT   13   10   14                                                       
CONECT   14   13   15   16   34                                             
CONECT   15   14   35   36   37                                             
CONECT   16   14   17   18    9                                             
CONECT   17   16   38   39   40                                             
CONECT   18   16   41   42   43                                             
CONECT   19    2   20   44                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   24   47                                                  
CONECT   24   23   25   20                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
    4.1094   -1.3148   -1.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.1669   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.0217   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    0.1862    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218    0.3745    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    1.2840    1.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    1.3907    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    2.3214    2.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633    0.5609    0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.4274   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -0.5184   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -1.6420   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -1.1755   -0.4802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629   -0.3947   -0.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1137   -1.2116   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    0.4580    0.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9468   -0.1645    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1732    1.8421    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477    0.6971   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    0.6185   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863    0.1159   -1.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    0.2685   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0133    0.8886    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.1110    0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481    1.8950    2.3305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1986   -1.1083   -2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -2.1423   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9476   -1.7559   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101   -0.9225   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    1.1495    0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.3482   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -2.1922   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -2.4311   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.2398   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -1.5740   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027   -0.5493    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636   -2.1170    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -1.1890    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4982    0.4014    3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0503   -0.1389    2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2356    1.7031    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    2.5130    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008    2.1571   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    1.5403    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887   -0.3237   -2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7218   -0.0644   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    1.1343    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
  2 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 11  5  2  0
 24 20  2  0
 16  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  6
 15 35  1  0
 15 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂ClNO₃

Average Mass

359.8500 Da

Monoisotopic Mass

359.12882 Da

IUPAC Name

(2S)-6-[(3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2H,3H,4H-furo[3,2-c]pyran-4-one

Traditional Name

(2S)-6-[(3E)-4-(3-chloro-1H-pyrrol-2-yl)-3-methylbuta-1,3-dien-1-yl]-2,3,3,7-tetramethyl-2H-furo[3,2-c]pyran-4-one

CAS Registry Number

Not Available

SMILES

CC1OC2=C(C(=O)OC(\C=C\C(\C)=C\C3=C(Cl)C=CN3)=C2C)C1(C)C

InChI Identifier

InChI=1S/C20H22ClNO3/c1-11(10-15-14(21)8-9-22-15)6-7-16-12(2)18-17(19(23)25-16)20(4,5)13(3)24-18/h6-10,13,22H,1-5H3/b7-6+,11-10+

InChI Key

IMYZEZLKASQAKN-MVQNEBOGSA-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
Malbranchea	NPAtlas	19768713
Malbranchea cinnamomea	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	5.59	ALOGPS
logP	4.34	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.42	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.98 m³·mol⁻¹	ChemAxon
Polarizability	40.38 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

NPAtlas ID

NPA009505

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024405

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44597917

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Malbranpyrrole D (NP0008745)

MOL for NP0008745 (Malbranpyrrole D)

3D MOL for NP0008745 (Malbranpyrrole D)

3D SDF for NP0008745 (Malbranpyrrole D)

3D-SDF for NP0008745 (Malbranpyrrole D)

PDB for NP0008745 (Malbranpyrrole D)

3D PDB for NP0008745 (Malbranpyrrole D)

SMILES for NP0008745 (Malbranpyrrole D)

INCHI for NP0008745 (Malbranpyrrole D)

Structure for NP0008745 (Malbranpyrrole D)

3D Structure for NP0008745 (Malbranpyrrole D)