NP-MRD: Showing NP-Card for Asperdole H (NP0350913)

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Record Information

Version

2.0

Created at

2025-04-06 14:29:25 UTC

Updated at

2025-07-25 01:04:05 UTC

NP-MRD ID

NP0350913

Natural Product DOI

https://doi.org/10.57994/3898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperdole H

Description

Based on a literature review very few articles have been published on Asperdole H.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01172316552D          

 40 43  0  0  1  0            999 V2000
    1.8480   -0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    1.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7846    2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.6660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2159    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    1.0035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6728    1.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    0.0530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7424   -0.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904   -0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0244   -1.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -2.5710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3189   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -3.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -4.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -5.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -6.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -4.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  6  0  0  0
  8 18  1  0  0  0  0
 18  3  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 23  2  1  0  0  0  0
 23 21  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 33 39  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END


  Mrv2104 01172316552D          

 40 43  0  0  1  0            999 V2000
    1.8480   -0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    0.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    1.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7846    2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.6660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2159    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    1.0035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6728    1.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3436    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7808    1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    0.0530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7424   -0.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904   -0.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314   -1.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0244   -1.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -2.5710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3189   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343   -3.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -4.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -5.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -6.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -4.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  6  0  0  0
  8 18  1  0  0  0  0
 18  3  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 23  2  1  0  0  0  0
 23 21  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 33 39  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@H]2C(=O)N(C3=C2C=CC=C3)C(C)(C)C=C)CC[C@]2([H])C(=CC[C@H](O)[C@@]2(C)CC[C@H](O)C(C)(C)O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO4/c1-9-30(2,3)34-26-13-11-10-12-22(26)23(29(34)37)20-21-14-15-25-24(31(21,4)5)16-17-28(36)33(25,8)19-18-27(35)32(6,7)38/h9-13,16,21,23,25,27-28,35-36,38H,1,14-15,17-20H2,2-8H3/t21-,23+,25+,27-,28-,33-/m0/s1

> <INCHI_KEY>
BNNKYBYWGAAMND-PAAXUMNMSA-N

> <FORMULA>
C33H49NO4

> <MOLECULAR_WEIGHT>
523.758

> <EXACT_MASS>
523.366159062

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.697007428134015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(2S,4aR,5S,6S)-5-[(3S)-3,4-dihydroxy-4-methylpentyl]-6-hydroxy-1,1,5-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one

> <JCHEM_LOGP>
5.010107537666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.851823399230721

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.643431374411316

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7353794394127935

> <JCHEM_POLAR_SURFACE_AREA>
81.0

> <JCHEM_REFRACTIVITY>
154.3065

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(2S,4aR,5S,6S)-5-[(3S)-3,4-dihydroxy-4-methylpentyl]-6-hydroxy-1,1,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-yl]methyl}-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JAN-23         0                                  
HETATM    1  C   UNK     0       3.450  -1.448   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.809  -0.725   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.840   0.419   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.364   1.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.394   3.028   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.901   2.708   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.931   3.852   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.377   1.243   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.736   1.966   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.042   1.150   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.402   1.873   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.456   3.412   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.708   1.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.014   0.241   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.524   2.363   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.892  -0.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.325   0.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.346   0.099   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       8.853  -0.221   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       7.822  -1.366   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.792  -2.510   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.861   0.488   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.285  -2.190   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       3.779  -1.870   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       4.255  -3.334   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.731  -4.799   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.195  -5.275   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.529  -4.505   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.863  -5.275   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.863  -6.815   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.529  -7.585   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.195  -6.815   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       4.731  -7.291   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.255  -8.756   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.779 -10.220   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.809 -11.365   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.790  -8.280   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.719  -9.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.826  -6.045   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.286  -6.045   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22   23                                             
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17   18                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    8                                                            
CONECT   18    8    3   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   23                                                       
CONECT   22    2                                                            
CONECT   23    2   21   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   27   31   33                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   37   38                                             
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   34                                                            
CONECT   39   33   26   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₉NO₄

Average Mass

523.7580 Da

Monoisotopic Mass

523.36616 Da

IUPAC Name

(3R)-3-{[(2S,4aR,5S,6S)-5-[(3S)-3,4-dihydroxy-4-methylpentyl]-6-hydroxy-1,1,5-trimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one

Traditional Name

(3R)-3-{[(2S,4aR,5S,6S)-5-[(3S)-3,4-dihydroxy-4-methylpentyl]-6-hydroxy-1,1,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-yl]methyl}-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C[C@H]2C(=O)N(C3=C2C=CC=C3)C(C)(C)C=C)CC[C@]2([H])C(=CC[C@H](O)[C@@]2(C)CC[C@H](O)C(C)(C)O)C1(C)C

InChI Identifier

InChI=1S/C33H49NO4/c1-9-30(2,3)34-26-13-11-10-12-22(26)23(29(34)37)20-21-14-15-25-24(31(21,4)5)16-17-28(36)33(25,8)19-18-27(35)32(6,7)38/h9-13,16,21,23,25,27-28,35-36,38H,1,14-15,17-20H2,2-8H3/t21-,23+,25+,27-,28-,33-/m0/s1

InChI Key

BNNKYBYWGAAMND-PAAXUMNMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	2466892493@qq.com	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Jun Yao	2025-04-06	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	2466892493@qq.com	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Jun Yao	2025-04-06	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	2466892493@qq.com	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Jun Yao	2025-04-06	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	2466892493@qq.com	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Jun Yao	2025-04-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	2466892493@qq.com	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Jun Yao	2025-04-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	2466892493@qq.com	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Jun Yao	2025-04-06	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	2466892493@qq.com	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Jun Yao	2025-04-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	2466892493@qq.com	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Jun Yao	2025-04-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, CDCl₃, simulated)	2466892493@qq.com	School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology	Jun Yao	2025-04-06	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp. TJ403-YJ22.		Not Available

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	5.01	ChemAxon
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-0.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	154.31 m³·mol⁻¹	ChemAxon
Polarizability	61.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asperdole H (NP0350913)

MOL for NP0350913 (Asperdole H)

3D MOL for NP0350913 (Asperdole H)

3D SDF for NP0350913 (Asperdole H)

3D-SDF for NP0350913 (Asperdole H)

PDB for NP0350913 (Asperdole H)

3D PDB for NP0350913 (Asperdole H)

SMILES for NP0350913 (Asperdole H)

INCHI for NP0350913 (Asperdole H)

Structure for NP0350913 (Asperdole H)

3D Structure for NP0350913 (Asperdole H)