NP-MRD: Showing NP-Card for Chaetopyranin (NP0006661)

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Record Information

Version

2.0

Created at

2020-12-09 03:36:54 UTC

Updated at

2021-07-15 16:55:26 UTC

NP-MRD ID

NP0006661

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chaetopyranin

Provided By

NPAtlas

Description

CHAETOPYRANIN is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Chaetopyranin is found in Chaetomium globosum. Chaetopyranin was first documented in 2006 (PMID: 17125234). Based on a literature review very few articles have been published on CHAETOPYRANIN (PMID: 33160255).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118293D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118293D          

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 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  6  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  1  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=O)C2=C(O[C@]([H])(C(\[H])=C(/[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O4/c1-12(2)4-6-14-10-18-16(17(11-20)19(14)22)9-8-15(23-18)7-5-13(3)21/h4-5,7,10-11,13,15,21-22H,6,8-9H2,1-3H3/b7-5+/t13-,15-/m1/s1

> <INCHI_KEY>
XWZLFKLXNARMNW-FNORWQNLSA-N

> <FORMULA>
C19H24O4

> <MOLECULAR_WEIGHT>
316.397

> <EXACT_MASS>
316.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.500971401372254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-6-hydroxy-2-[(1E,3R)-3-hydroxybut-1-en-1-yl]-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-5-carbaldehyde

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
4.400991499999999

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.30078739481532

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.707240233954138

> <JCHEM_PKA_STRONGEST_BASIC>
-2.667235641972499

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
93.93939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-hydroxy-2-[(1E,3R)-3-hydroxybut-1-en-1-yl]-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-5-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -5.1541   -0.9428    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306   -0.7920   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -0.3760   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -1.0003   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -1.4110    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.4199   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -0.6712   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    0.2666   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    1.4511   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.7338    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    2.9633    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    3.8461    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    0.7753    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    0.9649    1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    2.5037   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    2.1181   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    0.6384   -1.7612 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4447    0.1829   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -0.6753   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -1.1470    0.8769 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9599   -1.6580    1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551   -2.1566    0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -0.0056   -2.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2344   -1.2262    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979   -1.6752    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    0.0690    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8357    0.1793   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    0.3025   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -1.2555   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -0.8643   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -1.5863    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -2.3770   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -1.5980   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    3.1590    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    1.7463    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    3.4383   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    2.7070    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.3604   -2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    2.7262   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.4611   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    0.5400    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -1.0258   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884   -0.3425    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.7928    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -2.4019    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -2.1217    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902   -1.7876   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  2  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  1  0
 13  6  1  0
 23  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
 11 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  6
 18 41  1  0
 19 42  1  0
 20 43  1  1
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 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      -5.154  -0.943   1.388  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.931  -0.792  -0.071  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.105  -0.376  -0.909  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.765  -1.000  -0.666  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.520  -1.411   0.028  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.428  -0.420  -0.157  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.407  -0.671  -1.030  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.609   0.267  -1.195  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.597   1.451  -0.486  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.429   1.734   0.410  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.479   2.963   1.185  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.397   3.846   1.091  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.434   0.775   0.555  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.492   0.965   1.418  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.643   2.504  -0.621  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.584   2.118  -1.741  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.896   0.638  -1.761  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.445   0.183  -0.475  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.458  -0.675  -0.394  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.026  -1.147   0.877  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.960  -1.658   1.849  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.955  -2.157   0.640  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.655  -0.006  -2.096  0.00  0.00           O+0
HETATM   24  H   UNK     0      -6.234  -1.226   1.537  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.498  -1.675   1.879  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.049   0.069   1.865  0.00  0.00           H+0
HETATM   27  H   UNK     0      -6.836   0.179  -0.302  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.755   0.303  -1.729  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.627  -1.256  -1.319  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.691  -0.864  -1.758  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.633  -1.586   1.097  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.204  -2.377  -0.445  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.350  -1.598  -1.620  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.294   3.159   1.884  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.652   1.746   1.994  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.107   3.438  -0.975  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.188   2.707   0.319  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.099   2.360  -2.717  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.511   2.726  -1.696  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.566   0.461  -2.618  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.032   0.540   0.460  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.865  -1.026  -1.328  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.588  -0.343   1.423  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.349  -0.793   2.192  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.305  -2.402   1.362  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.541  -2.122   2.691  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.590  -1.788  -0.035  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   27   28   29                                             
CONECT    4    2    5   30                                                  
CONECT    5    4    6   31   32                                             
CONECT    6    5    7   13                                                  
CONECT    7    6    8   33                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11                                                            
CONECT   13   10   14    6                                                  
CONECT   14   13   35                                                       
CONECT   15    9   16   36   37                                             
CONECT   16   15   17   38   39                                             
CONECT   17   16   18   23   40                                             
CONECT   18   17   19   41                                                  
CONECT   19   18   20   42                                                  
CONECT   20   19   21   22   43                                             
CONECT   21   20   44   45   46                                             
CONECT   22   20   47                                                       
CONECT   23   17    8                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    7                                                            
CONECT   34   11                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
   -5.1541   -0.9428    1.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9306   -0.7920   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1048   -0.3760   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -1.0003   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -1.4110    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.4199   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -0.6712   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    0.2666   -1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    1.4511   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.7338    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    2.9633    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    3.8461    1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    0.7753    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919    0.9649    1.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    2.5037   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    2.1181   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    0.6384   -1.7612 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4447    0.1829   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583   -0.6753   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -1.1470    0.8769 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9599   -1.6580    1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551   -2.1566    0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -0.0056   -2.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2344   -1.2262    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4979   -1.6752    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0494    0.0690    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8357    0.1793   -0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    0.3025   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6265   -1.2555   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -0.8643   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -1.5863    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -2.3770   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -1.5980   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    3.1590    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    1.7463    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    3.4383   -0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    2.7070    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.3604   -2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    2.7262   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655    0.4611   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    0.5400    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -1.0258   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884   -0.3425    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.7928    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045   -2.4019    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -2.1217    2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902   -1.7876   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  2  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  1  0
 13  6  1  0
 23  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
 11 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  6
 18 41  1  0
 19 42  1  0
 20 43  1  1
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₄

Average Mass

316.3970 Da

Monoisotopic Mass

316.16746 Da

IUPAC Name

(2S)-6-hydroxy-2-[(1E,3R)-3-hydroxybut-1-en-1-yl]-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-5-carbaldehyde

Traditional Name

(2S)-6-hydroxy-2-[(1E,3R)-3-hydroxybut-1-en-1-yl]-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-5-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(O)\C=C\C1CCC2=C(O1)C=C(CC=C(C)C)C(O)=C2C=O

InChI Identifier

InChI=1S/C19H24O4/c1-12(2)4-6-14-10-18-16(17(11-20)19(14)22)9-8-15(23-18)7-5-13(3)21/h4-5,7,10-11,13,15,21-22H,6,8-9H2,1-3H3/b7-5+

InChI Key

XWZLFKLXNARMNW-FNORWQNLSA-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
Chaetomium globosum	NPAtlas	17125234

Species Where Detected

Species Name	Source	Reference
Chaetomium globasum	KNApSAcK Database	22123792
Eurotium rubrum	KNApSAcK Database	22123792

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	3.04	ALOGPS
logP	4.4	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.94 m³·mol⁻¹	ChemAxon
Polarizability	35.5 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

NPAtlas ID

NPA005300

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029928

Chemspider ID

10167287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11994820

PDB ID

Not Available

ChEBI ID

68788

Good Scents ID

Not Available

References

General References

Wang S, Li XM, Teuscher F, Li DL, Diesel A, Ebel R, Proksch P, Wang BG: Chaetopyranin, a benzaldehyde derivative, and other related metabolites from Chaetomium globosum, an endophytic fungus derived from the marine red alga Polysiphonia urceolata. J Nat Prod. 2006 Nov;69(11):1622-5. doi: 10.1021/np060248n. [PubMed:17125234 ]
Cai X, Xiao M, Zou X, Tang J, Huang B, Xue H: Separation of six antioxidants from Hypsizygus marmoreus by high-speed countercurrent chromatography utilizing an approach based upon the polarity parameter model. J Chromatogr A. 2020 Dec 6;1633:461650. doi: 10.1016/j.chroma.2020.461650. Epub 2020 Oct 29. [PubMed:33160255 ]

Showing NP-Card for Chaetopyranin (NP0006661)

MOL for NP0006661 (Chaetopyranin)

3D MOL for NP0006661 (Chaetopyranin)

3D SDF for NP0006661 (Chaetopyranin)

3D-SDF for NP0006661 (Chaetopyranin)

PDB for NP0006661 (Chaetopyranin)

3D PDB for NP0006661 (Chaetopyranin)

SMILES for NP0006661 (Chaetopyranin)

INCHI for NP0006661 (Chaetopyranin)

Structure for NP0006661 (Chaetopyranin)

3D Structure for NP0006661 (Chaetopyranin)