NP-MRD: Showing NP-Card for 11-hydroxychevalone E (NP0020049)

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Record Information

Version

2.0

Created at

2021-01-06 05:32:28 UTC

Updated at

2021-07-15 17:32:37 UTC

NP-MRD ID

NP0020049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-hydroxychevalone E

Provided By

NPAtlas

Description

11-hydroxychevalone E is found in Neosartorya. 11-hydroxychevalone E was first documented in 2019 (PMID: 31278976). Based on a literature review very few articles have been published on 11-hydroxychevalone E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120263D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242120263D          

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    5.2994    1.5891   -0.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4413    0.5485    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9526   -0.4820   -3.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3403    1.2182   -2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4122   -1.1139   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107   -2.5903   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -2.3325    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -2.4574   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 21  1  0  0  0  0
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  8  2  1  0  0  0  0
 30 10  1  0  0  0  0
 31  6  1  0  0  0  0
 28 15  1  0  0  0  0
 25 16  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 11 38  1  0  0  0  0
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 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2(OC3=C(C(=O)C([H])=C(O3)C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O5/c1-14-11-16(27)15-12-19-25(5)9-7-18-23(2,3)20(29)8-10-24(18,4)21(25)17(28)13-26(19,6)31-22(15)30-14/h11,17-21,28-29H,7-10,12-13H2,1-6H3/t17-,18-,19-,20-,21+,24-,25-,26-/m0/s1

> <INCHI_KEY>
YZKUFEKNHFVINC-WKFMXCDASA-N

> <FORMULA>
C26H38O5

> <MOLECULAR_WEIGHT>
430.585

> <EXACT_MASS>
430.271924324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.01519213401504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,11S,13S,14R,15S,18S,20R)-13,18-dihydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-5-one

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.547826998333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943251962863

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.821022553062871

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350884317178161

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
129.89450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,11S,13S,14R,15S,18S,20R)-13,18-dihydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  6
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
  8  2  1  0
 30 10  1  0
 31  6  1  0
 28 15  1  0
 25 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  1
 14 42  1  0
 15 43  1  6
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 27 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  6
 31 68  1  0
 31 69  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       7.553   1.861  -1.267  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.252   1.139  -1.078  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.109  -0.051  -1.760  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.920  -0.734  -1.602  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.768  -1.829  -2.220  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.951  -0.200  -0.782  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.147   0.995  -0.122  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.299   1.589  -0.319  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.156   1.543   0.718  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.131   0.589   1.085  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.871  -0.365   1.993  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.139   1.336   1.898  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.124   0.472   2.042  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.186  -0.664   2.734  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.643   0.268   0.655  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.113  -0.076   0.576  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.504  -1.333   1.244  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.844   1.063   1.309  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.332   1.040   1.002  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.641   1.140  -0.447  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.010   1.055  -0.617  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.934   0.029  -1.190  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.044   0.424  -2.677  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.634  -1.274  -1.053  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.492   0.044  -0.868  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.679  -0.887  -1.753  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.252  -0.491  -1.623  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.251  -0.571  -0.168  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.287  -2.025   0.128  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.632   0.002  -0.174  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.688  -0.994  -0.656  0.00  0.00           C+0
HETATM   32  H   UNK     0       7.671   2.025  -2.354  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.581   2.798  -0.688  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.396   1.195  -0.928  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.880  -0.457  -2.401  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.374  -1.293   2.214  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.906  -0.575   1.653  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.000   0.178   2.975  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.569   1.544   2.897  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.876   2.277   1.371  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.801   1.081   2.669  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.124  -0.519   3.711  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.600   1.303   0.181  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.360  -1.201   1.974  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.692  -1.772   1.897  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.825  -2.157   0.591  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.790   0.772   2.401  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.382   2.032   1.129  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.755   1.932   1.509  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.798   0.162   1.492  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.272   2.098  -0.839  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.441   0.549   0.129  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.953  -0.482  -3.318  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.114   0.751  -2.794  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.340   1.218  -2.930  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.036  -1.479  -0.036  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.559  -1.217  -1.704  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.037  -2.087  -1.476  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.122   1.075  -1.173  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.982  -0.619  -2.806  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.912  -1.935  -1.625  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.152   0.556  -2.001  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.412  -1.114  -2.236  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.611  -2.590  -0.202  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.509  -2.333   1.139  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.113  -2.457  -0.515  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.651   0.820  -0.957  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.910  -1.757   0.136  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.464  -1.415  -1.632  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   31                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   12   30                                             
CONECT   11   10   36   37   38                                             
CONECT   12   10   13   39   40                                             
CONECT   13   12   14   15   41                                             
CONECT   14   13   42                                                       
CONECT   15   13   16   28   43                                             
CONECT   16   15   17   18   25                                             
CONECT   17   16   44   45   46                                             
CONECT   18   16   19   47   48                                             
CONECT   19   18   20   49   50                                             
CONECT   20   19   21   22   51                                             
CONECT   21   20   52                                                       
CONECT   22   20   23   24   25                                             
CONECT   23   22   53   54   55                                             
CONECT   24   22   56   57   58                                             
CONECT   25   22   26   16   59                                             
CONECT   26   25   27   60   61                                             
CONECT   27   26   28   62   63                                             
CONECT   28   27   29   30   15                                             
CONECT   29   28   64   65   66                                             
CONECT   30   28   31   10   67                                             
CONECT   31   30    6   68   69                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END

RDKit          3D

69 73  0  0  0  0  0  0  0  0999 V2000
    7.5527    1.8614   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8706   -0.3648    1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    1.3363    1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    0.4716    2.0418 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1857   -0.6639    2.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.2681    0.6547 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4122   -1.1139   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5092   -2.3325    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -2.4574   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9101   -1.7572    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -1.4152   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  4  6  1  0
  6  7  2  0
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  8  2  1  0
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 31  6  1  0
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 25 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
 11 36  1  0
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 29 66  1  0
 30 67  1  6
 31 68  1  0
 31 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₅

Average Mass

430.5850 Da

Monoisotopic Mass

430.27192 Da

IUPAC Name

(1R,2S,11S,13S,14R,15S,18S,20R)-13,18-dihydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-5-one

Traditional Name

(1R,2S,11S,13S,14R,15S,18S,20R)-13,18-dihydroxy-1,7,11,15,19,19-hexamethyl-8,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),6-dien-5-one

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C2=C(O1)O[C@@]1(C)C[C@H](O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C2

InChI Identifier

InChI=1S/C26H38O5/c1-14-11-16(27)15-12-19-25(5)9-7-18-23(2,3)20(29)8-10-24(18,4)21(25)17(28)13-26(19,6)31-22(15)30-14/h11,17-21,28-29H,7-10,12-13H2,1-6H3/t17-,18-,19-,20-,21+,24-,25-,26-/m0/s1

InChI Key

YZKUFEKNHFVINC-WKFMXCDASA-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
Neosartorya	NPAtlas	31278976

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	3.59	ALOGPS
logP	3.55	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.82	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	129.89 m³·mol⁻¹	ChemAxon
Polarizability	49.02 Å³	ChemAxon
Number of Rings	5	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

NPA027041

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

146683446

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Paluka J, Kanokmedhakul K, Soytong M, Soytong K, Kanokmedhakul S: Meroditerpene pyrone, tryptoquivaline and brasiliamide derivatives from the fungus Neosartorya pseudofischeri. Fitoterapia. 2019 Sep;137:104257. doi: 10.1016/j.fitote.2019.104257. Epub 2019 Jul 3. [PubMed:31278976 ]

Showing NP-Card for 11-hydroxychevalone E (NP0020049)

MOL for NP0020049 (11-hydroxychevalone E)

3D MOL for NP0020049 (11-hydroxychevalone E)

3D SDF for NP0020049 (11-hydroxychevalone E)

3D-SDF for NP0020049 (11-hydroxychevalone E)

PDB for NP0020049 (11-hydroxychevalone E)

3D PDB for NP0020049 (11-hydroxychevalone E)

SMILES for NP0020049 (11-hydroxychevalone E)

INCHI for NP0020049 (11-hydroxychevalone E)

Structure for NP0020049 (11-hydroxychevalone E)

3D Structure for NP0020049 (11-hydroxychevalone E)