NP-MRD: Showing NP-Card for cis-Annonacin-10-one (NP0335687)

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Record Information

Version

2.0

Created at

2024-09-11 02:45:18 UTC

Updated at

2024-09-11 02:45:18 UTC

NP-MRD ID

NP0335687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cis-Annonacin-10-one

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305172D          

 42 43  0  0  0  0            999 V2000
   -2.3225    3.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    3.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805    2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007    2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    3.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7235   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -1.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7627   -3.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -0.4805    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
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  3  4  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  2  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  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  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  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END


  Mrv2104 05262305172D          

 42 43  0  0  0  0            999 V2000
   -2.3225    3.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    3.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805    2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007    2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219    1.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    3.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    1.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -1.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    2.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    0.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827    1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3202   -3.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -3.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627   -3.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -0.4805    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
  2 10  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
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  2  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  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  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  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(=O)CCCCCC(O)CC1=C(C)COC1=O

> <INCHI_IDENTIFIER>
InChI=1/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-30-27(2)26-41-35(30)40/h29,31-34,37-39H,3-26H2,1-2H3

> <INCHI_KEY>
HGGYZUZQVNVDDD-UHFFFAOYNA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.874

> <EXACT_MASS>
594.449554336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.30617983647454

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-4-methyl-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
7.740541686666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.87687429476374

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.917739624274155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7222337196564954

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
168.17829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-4-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -4.335   7.327   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.438   6.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.943   6.430   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.897   5.532   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.748   5.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.345   4.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.841   3.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.887   4.785   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.290   6.130   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.335   4.785   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.737   3.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.383   4.486   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.130   3.140   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.234   1.794   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.981   0.450   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.084  -0.897   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.981  -2.242   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.046   3.887   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.242   2.990   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.242   1.495   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.588   0.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.634   2.094   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.130   1.794   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.151   2.094   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.148   0.450   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.345  -0.298   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.644  -1.793   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.139  -2.391   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.289  -4.036   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.943  -4.785   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.598  -4.036   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.748  -4.934   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.598  -6.430   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.943  -7.327   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.290  -6.729   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.588  -5.084   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.234  -5.084   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.692   0.300   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.196  -0.148   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.196  -1.644   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.692  -2.242   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.588  -0.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8                                                            
CONECT   10    2   11                                                       
CONECT   11   10   19   22                                                  
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   11   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   11   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   39   42                                                       
CONECT   39   25   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   16   38   41                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

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Synonyms

Not Available

Chemical Formula

C₃₅H₆₂O₇

Average Mass

594.8740 Da

Monoisotopic Mass

594.44955 Da

IUPAC Name

3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-4-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-{2,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-4-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(=O)CCCCCC(O)CC1=C(C)COC1=O

InChI Identifier

InChI=1/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-30-27(2)26-41-35(30)40/h29,31-34,37-39H,3-26H2,1-2H3

InChI Key

HGGYZUZQVNVDDD-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	7.74	ChemAxon
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	168.18 m³·mol⁻¹	ChemAxon
Polarizability	73.31 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

Not Available

References

General References

Not Available

Showing NP-Card for cis-Annonacin-10-one (NP0335687)

MOL for NP0335687 (cis-Annonacin-10-one)

3D MOL for NP0335687 (cis-Annonacin-10-one)

3D SDF for NP0335687 (cis-Annonacin-10-one)

3D-SDF for NP0335687 (cis-Annonacin-10-one)

PDB for NP0335687 (cis-Annonacin-10-one)

3D PDB for NP0335687 (cis-Annonacin-10-one)

SMILES for NP0335687 (cis-Annonacin-10-one)

INCHI for NP0335687 (cis-Annonacin-10-one)

Structure for NP0335687 (cis-Annonacin-10-one)

3D Structure for NP0335687 (cis-Annonacin-10-one)