NP-MRD: Showing NP-Card for microascone D (NP0332465)

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Record Information

Version

1.0

Created at

2024-02-01 12:01:35 UTC

Updated at

2024-05-04 00:30:08 UTC

NP-MRD ID

NP0332465

Secondary Accession Numbers

None

Natural Product Identification

Common Name

microascone D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01222404012D          

 39 44  0  0  0  0            999 V2000
   -2.0525   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    1.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    3.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733    3.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -1.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    2.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    0.9723    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 11 35  1  0  0  0  0
 35 36  2  0  0  0  0
  8 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  END


  Mrv2104 01222404012D          

 39 44  0  0  0  0            999 V2000
   -2.0525   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6289   -0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    1.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    3.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733    3.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -1.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.2352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    1.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -0.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -2.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795   -3.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    2.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    0.9723    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 11 35  1  0  0  0  0
 35 36  2  0  0  0  0
  8 36  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  2 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332465

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2C(C3OC4=CC=C(CC5C(C(=O)NC5=O)C(=O)C5C3C2C(C)=CC5(C)\C=C(/C)C=C)C=C4)C(C)C1

> <INCHI_IDENTIFIER>
InChI=1/C34H41NO4/c1-7-17(2)15-34(6)16-20(5)25-23-13-18(3)12-19(4)26(23)31-28(25)29(34)30(36)27-24(32(37)35-33(27)38)14-21-8-10-22(39-31)11-9-21/h7-11,15-16,18-19,23-29,31H,1,12-14H2,2-6H3,(H,35,37,38)/b17-15+

> <INCHI_KEY>
FFTRNMSKWOKPKI-BMRADRMJNA-N

> <FORMULA>
C34H41NO4

> <MOLECULAR_WEIGHT>
527.705

> <EXACT_MASS>
527.303558804

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.18330381225701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,11,13-tetramethyl-13-[(1E)-2-methylbuta-1,3-dien-1-yl]-2-oxa-18-azahexacyclo[20.2.2.1^{3,10}.0^{4,9}.0^{16,20}.0^{14,27}]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

> <JCHEM_LOGP>
5.943820931333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.924463773865968

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.53869113162718

> <JCHEM_PKA_STRONGEST_BASIC>
-4.857612369809858

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
153.4725

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,7,11,13-tetramethyl-13-[(1E)-2-methylbuta-1,3-dien-1-yl]-2-oxa-18-azahexacyclo[20.2.2.1^{3,10}.0^{4,9}.0^{16,20}.0^{14,27}]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JAN-24         0                                  
HETATM    1  C   UNK     0      -3.831  -0.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.437   0.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.174  -0.601   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.221   0.051   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.353   1.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.917   1.898   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.851   3.516   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.475   5.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.720   5.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.364   5.893   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.572   4.828   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.597   3.585   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.008   2.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.427   0.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.604  -0.373   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.492  -1.909   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       9.912   0.439   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.544   1.934   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.537   3.111   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.937   0.062   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.300  -1.435   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.366  -0.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.882   0.589   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.709  -0.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.053  -1.995   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.846  -2.952   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.448  -2.675   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.626  -1.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.142  -1.938   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.659  -2.811   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.187  -4.276   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.682  -4.600   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.221  -5.418   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.748  -6.884   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.266   3.987   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.746   4.129   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.909   2.467   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.777   4.002   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.304   1.815   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22    6   24                                                  
CONECT   24   23    4   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   11   36                                                       
CONECT   36   35    8                                                       
CONECT   37    5   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    2                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₁NO₄

Average Mass

527.7050 Da

Monoisotopic Mass

527.30356 Da

IUPAC Name

5,7,11,13-tetramethyl-13-[(1E)-2-methylbuta-1,3-dien-1-yl]-2-oxa-18-azahexacyclo[20.2.2.1^{3,10}.0^{4,9}.0^{16,20}.0^{14,27}]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

Traditional Name

5,7,11,13-tetramethyl-13-[(1E)-2-methylbuta-1,3-dien-1-yl]-2-oxa-18-azahexacyclo[20.2.2.1^{3,10}.0^{4,9}.0^{16,20}.0^{14,27}]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione

CAS Registry Number

Not Available

SMILES

CC1CC2C(C3OC4=CC=C(CC5C(C(=O)NC5=O)C(=O)C5C3C2C(C)=CC5(C)\C=C(/C)C=C)C=C4)C(C)C1

InChI Identifier

InChI=1/C34H41NO4/c1-7-17(2)15-34(6)16-20(5)25-23-13-18(3)12-19(4)26(23)31-28(25)29(34)30(36)27-24(32(37)35-33(27)38)14-21-8-10-22(39-31)11-9-21/h7-11,15-16,18-19,23-29,31H,1,12-14H2,2-6H3,(H,35,37,38)/b17-15+

InChI Key

FFTRNMSKWOKPKI-BMRADRMJNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700.18490126 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176.07976768 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700.18490126 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700.18490126 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176.07976768 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700.18490126 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700.18490126, C2D6OS, simulated)	1937171172	SCSIO	yaofeihua	2024-05-02	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
sp. SCSIO 41821		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	5.94	ChemAxon
pKa (Strongest Acidic)	9.54	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	153.47 m³·mol⁻¹	ChemAxon
Polarizability	59.18 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Yao FH, Liang X, Shen WB, Lu XH, Li GC, Qi SH: Microascones, Decahydrofluorene-Class Alkaloids from the Marine-Derived Fungus Microascus sp. SCSIO 41821. J Nat Prod. 2024 Apr 26;87(4):810-819. doi: 10.1021/acs.jnatprod.3c00984. Epub 2024 Mar 1. [PubMed:38427823 ]

Showing NP-Card for microascone D (NP0332465)

MOL for NP0332465 (microascone D)

3D MOL for NP0332465 (microascone D)

3D SDF for NP0332465 (microascone D)

3D-SDF for NP0332465 (microascone D)

PDB for NP0332465 (microascone D)

3D PDB for NP0332465 (microascone D)

SMILES for NP0332465 (microascone D)

INCHI for NP0332465 (microascone D)

Structure for NP0332465 (microascone D)

3D Structure for NP0332465 (microascone D)