NP-MRD: Showing NP-Card for Asperterpenoid C (NP0018996)

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Record Information

Version

2.0

Created at

2021-01-06 04:33:32 UTC

Updated at

2021-07-15 17:29:45 UTC

NP-MRD ID

NP0018996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperterpenoid C

Provided By

NPAtlas

Description

Asperterpenoid C belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Asperterpenoid C is found in Aspergillus oryzae. Asperterpenoid C was first documented in 2019 (PMID: 30548032). Based on a literature review very few articles have been published on Asperterpenoid C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104403D          

 67 71  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104403D          

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 29 67  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0018996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C2C([H])([H])[C@@]3(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4([H])[C@]3([H])[C@@]3([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O4/c1-13(2)15-9-19(27)23(3)7-8-25(12-26)10-16-14(22(28)29)5-6-17(16)24(4)11-18(24)21(25)20(15)23/h13,15,17-21,26-27H,5-12H2,1-4H3,(H,28,29)/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1

> <INCHI_KEY>
HOJAIZSMUNKBJQ-SXFKLJQYSA-N

> <FORMULA>
C25H38O4

> <MOLECULAR_WEIGHT>
402.575

> <EXACT_MASS>
402.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
46.12295118556151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-(propan-2-yl)pentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8-carboxylic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
3.323576193333332

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.105066857536965

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.531971013792215

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5478636402084182

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
112.45289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-17-isopropyl-4,14-dimethylpentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 71  0  0  0  0  0  0  0  0999 V2000
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 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  6
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  1
 28 66  1  6
 29 67  1  1
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      -4.249  -1.986   0.952  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.096  -0.991   1.182  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.735   0.223   1.792  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.479  -0.766  -0.162  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.612  -0.190  -1.033  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.975   0.790  -1.978  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.267   2.107  -1.696  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.484   0.488  -1.827  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.214  -0.764  -2.594  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.603   1.626  -2.204  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.050   2.257  -0.970  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.720   1.260  -0.084  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.752   1.979   1.278  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.426   3.206   1.064  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.086   1.175  -0.649  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.771  -0.083  -0.335  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.039  -0.233  -0.779  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.768   0.751  -1.538  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.966   0.523  -1.913  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.227   1.953  -1.888  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.577  -1.560  -0.378  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.705  -1.868   0.817  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.349  -1.270   0.376  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.534  -1.134   1.601  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.199  -1.097   2.962  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.334  -2.094   1.609  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.187  -0.573   1.431  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.047  -0.038   0.030  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.453   0.256  -0.303  0.00  0.00           C+0
HETATM   30  H   UNK     0      -4.969  -1.575   0.217  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.816  -2.914   0.562  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.816  -2.162   1.883  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.461  -1.451   1.933  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.839   0.276   1.571  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.697   0.155   2.919  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.315   1.181   1.502  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.260  -1.758  -0.600  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.327   0.396  -0.400  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.124  -0.978  -1.601  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.248   0.561  -3.038  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.410   2.307  -0.756  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.112  -1.146  -3.147  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.463  -0.510  -3.391  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.815  -1.600  -2.029  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.237   1.232  -2.804  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.160   2.387  -2.756  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.708   3.010  -1.289  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.786   2.845  -0.385  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.349   1.458   2.020  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.272   2.229   1.548  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.772   3.878   0.729  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.651   2.062  -0.221  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.986   1.324  -1.763  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.609   2.839  -1.555  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.433  -2.280  -1.211  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.645  -1.491  -0.075  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.116  -1.304   1.679  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.618  -2.950   0.993  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.964  -2.040  -0.346  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.804  -0.174   3.091  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.728  -2.014   3.216  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.358  -1.001   3.705  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.013  -2.534   2.543  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.085  -2.653   0.692  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.203   0.027   2.273  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.437  -0.753  -0.665  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.766   1.175   0.190  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    4   33                                             
CONECT    3    2   34   35   36                                             
CONECT    4    2    5   29   37                                             
CONECT    5    4    6   38   39                                             
CONECT    6    5    7    8   40                                             
CONECT    7    6   41                                                       
CONECT    8    6    9   10   29                                             
CONECT    9    8   42   43   44                                             
CONECT   10    8   11   45   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   15   28                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   51                                                       
CONECT   15   12   16   52   53                                             
CONECT   16   15   17   23                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   54                                                       
CONECT   21   17   22   55   56                                             
CONECT   22   21   23   57   58                                             
CONECT   23   22   24   16   59                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24   60   61   62                                             
CONECT   26   24   27   63   64                                             
CONECT   27   26   28   24   65                                             
CONECT   28   27   29   12   66                                             
CONECT   29   28    4    8   67                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

RDKit          3D

67 71  0  0  0  0  0  0  0  0999 V2000
   -4.2488   -1.9863    0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -0.9911    1.1821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7353    0.2232    1.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4790   -0.7663   -0.1621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6117   -0.1896   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    0.7896   -1.9776 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2145   -0.7637   -2.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027    1.6263   -2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    2.2572   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    1.2597   -0.0841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7517    1.9789    1.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    3.2059    1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.1750   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -0.0828   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -0.2330   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.7512   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    0.5228   -1.9127 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3341   -2.0941    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1238   -0.9777   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    0.5609   -3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8154   -1.6003   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7075    3.0098   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855    2.8452   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2720    2.2288    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    3.8776    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    2.0621   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    1.3237   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089    2.8394   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -2.2800   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448   -1.4913   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -1.3038    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -2.9505    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -2.0401   -0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0853   -2.6526    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    0.0271    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.7528   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    1.1752    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  4  1  0
 29  8  1  0
 28 12  1  0
 23 16  1  0
 27 24  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  6
  5 38  1  0
  5 39  1  0
  6 40  1  6
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  6
 25 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  1
 28 66  1  6
 29 67  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-Hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-(propan-2-yl)pentacyclo[9.7.0.0,.0,.0,]octadec-8-ene-8-carboxylate	Generator

Chemical Formula

C₂₅H₃₈O₄

Average Mass

402.5750 Da

Monoisotopic Mass

402.27701 Da

IUPAC Name

(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-4,14-dimethyl-17-(propan-2-yl)pentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8-carboxylic acid

Traditional Name

(1S,2R,4R,5S,11S,14S,15R,17R,18S)-15-hydroxy-11-(hydroxymethyl)-17-isopropyl-4,14-dimethylpentacyclo[9.7.0.0^{2,4}.0^{5,9}.0^{14,18}]octadec-8-ene-8-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1C[C@@H](O)[C@@]2(C)CC[C@]3(CO)CC4=C(CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12)C(O)=O

InChI Identifier

InChI=1S/C25H38O4/c1-13(2)15-9-19(27)23(3)7-8-25(12-26)10-16-14(22(28)29)5-6-17(16)24(4)11-18(24)21(25)20(15)23/h13,15,17-21,26-27H,5-12H2,1-4H3,(H,28,29)/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1

InChI Key

HOJAIZSMUNKBJQ-SXFKLJQYSA-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
Aspergillus oryzae	NPAtlas	30548032

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.04	ALOGPS
logP	3.32	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.45 m³·mol⁻¹	ChemAxon
Polarizability	46.12 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

NPA025781

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

146682259

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang JH, Lv JM, Wang QZ, Zou J, Lu YJ, Wang QL, Chen DN, Yao XS, Gao H, Hu D: Biosynthesis of an anti-tuberculosis sesterterpenoid asperterpenoid A. Org Biomol Chem. 2019 Jan 2;17(2):248-251. doi: 10.1039/c8ob02832j. [PubMed:30548032 ]

Showing NP-Card for Asperterpenoid C (NP0018996)

MOL for NP0018996 (Asperterpenoid C)

3D MOL for NP0018996 (Asperterpenoid C)

3D SDF for NP0018996 (Asperterpenoid C)

3D-SDF for NP0018996 (Asperterpenoid C)

PDB for NP0018996 (Asperterpenoid C)

3D PDB for NP0018996 (Asperterpenoid C)

SMILES for NP0018996 (Asperterpenoid C)

INCHI for NP0018996 (Asperterpenoid C)

Structure for NP0018996 (Asperterpenoid C)

3D Structure for NP0018996 (Asperterpenoid C)