NP-MRD: Showing NP-Card for Amaurone I (NP0333217)

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Record Information

Version

2.0

Created at

2024-05-12 17:13:32 UTC

Updated at

2026-02-16 16:20:45 UTC

NP-MRD ID

NP0333217

Natural Product DOI

https://doi.org/10.57994/2548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amaurone I

Description

Amaurone I was first documented in 2021 (PMID: 33529015). Based on a literature review very few articles have been published on (1S,2S,3S,4S,5R,6R)-2,4-bis(acetyloxy)-3-hydroxy-5-[(1E,3E,5E)-6-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-2-methylhepta-1,3,5-trien-1-yl]-1,3,6-trimethylcyclohexyl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311152223592D          

 41 42  0  0  1  0            999 V2000
   -0.8986   -4.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9592   -4.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -3.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4256   -6.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -6.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 27  1  0  0  0  0
 11 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END


  Mrv1652311152223592D          

 41 42  0  0  1  0            999 V2000
   -0.8986   -4.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9592   -4.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771   -3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -3.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4256   -6.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -6.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 27  1  0  0  0  0
 11 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(=O)OC(\C(C)=C\C=C\C(\C)=C\[C@@H]2[C@@H](C)[C@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@H]2OC(C)=O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O10/c1-16(13-12-14-17(2)25-18(3)26(37-11)19(4)28(35)40-25)15-24-20(5)31(10,41-23(8)34)29(39-22(7)33)30(9,36)27(24)38-21(6)32/h12-15,20,24,27,29,36H,1-11H3/b13-12+,16-15+,17-14+/t20-,24-,27+,29+,30+,31+/m1/s1

> <INCHI_KEY>
RIUAQPYKEFXDGC-CLWXNREKSA-N

> <FORMULA>
C31H42O10

> <MOLECULAR_WEIGHT>
574.667

> <EXACT_MASS>
574.277797552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.90136386977538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4S,5R,6R)-3,4-bis(acetyloxy)-2-hydroxy-6-[(1E,3E,5E)-6-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-2-methylhepta-1,3,5-trien-1-yl]-2,4,5-trimethylcyclohexyl acetate

> <JCHEM_LOGP>
2.9206461829999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.950940461027347

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6950586423466385

> <JCHEM_POLAR_SURFACE_AREA>
134.66

> <JCHEM_REFRACTIVITY>
154.51590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4S,5R,6R)-3,4-bis(acetyloxy)-2-hydroxy-6-[(1E,3E,5E)-6-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-2-methylhepta-1,3,5-trien-1-yl]-2,4,5-trimethylcyclohexyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-NOV-22         0                                  
HETATM    1  C   UNK     0      -1.677  -8.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.657  -8.060   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.131  -6.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.120  -5.433   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.614  -6.346   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.528 -12.997   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.518 -11.283   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   37                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   25                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17   26                                                  
CONECT   26   25                                                            
CONECT   27   15                                                            
CONECT   28   11                                                            
CONECT   29    9   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34    2   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,4S,5R,6R)-2,4-Bis(acetyloxy)-3-hydroxy-5-[(1E,3E,5E)-6-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-2-methylhepta-1,3,5-trien-1-yl]-1,3,6-trimethylcyclohexyl acetic acid	Generator

Chemical Formula

C₃₁H₄₂O₁₀

Average Mass

574.6670 Da

Monoisotopic Mass

574.27780 Da

IUPAC Name

(1S,2S,3S,4S,5R,6R)-3,4-bis(acetyloxy)-2-hydroxy-6-[(1E,3E,5E)-6-(4-methoxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-2-methylhepta-1,3,5-trien-1-yl]-2,4,5-trimethylcyclohexyl acetate

Traditional Name

(1S,2S,3S,4S,5R,6R)-3,4-bis(acetyloxy)-2-hydroxy-6-[(1E,3E,5E)-6-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-2-methylhepta-1,3,5-trien-1-yl]-2,4,5-trimethylcyclohexyl acetate

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(=O)OC(\C(C)=C\C=C\C(\C)=C\[C@@H]2[C@@H](C)[C@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@H]2OC(C)=O)=C1C

InChI Identifier

InChI=1S/C31H42O10/c1-16(13-12-14-17(2)25-18(3)26(37-11)19(4)28(35)40-25)15-24-20(5)31(10,41-23(8)34)29(39-22(7)33)30(9,36)27(24)38-21(6)32/h12-15,20,24,27,29,36H,1-11H3/b13-12+,16-15+,17-14+/t20-,24-,27+,29+,30+,31+/m1/s1

InChI Key

RIUAQPYKEFXDGC-CLWXNREKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2024-05-12	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, 600.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-16	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Amauroascus sp. CMB-F713		Not Available
Amauroascus sp. CMB-F713		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	2.92	ChemAxon
pKa (Strongest Acidic)	12.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	154.52 m³·mol⁻¹	ChemAxon
Polarizability	61.9 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

103835424

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

DOI: 10.1021/acs.jnatprod.0c01343

Showing NP-Card for Amaurone I (NP0333217)

MOL for NP0333217 (Amaurone I)

3D MOL for NP0333217 (Amaurone I)

3D SDF for NP0333217 (Amaurone I)

3D-SDF for NP0333217 (Amaurone I)

PDB for NP0333217 (Amaurone I)

3D PDB for NP0333217 (Amaurone I)

SMILES for NP0333217 (Amaurone I)

INCHI for NP0333217 (Amaurone I)

Structure for NP0333217 (Amaurone I)

3D Structure for NP0333217 (Amaurone I)