NP-MRD: Showing NP-Card for Euphylonane I (NP0332077)

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Record Information

Version

1.0

Created at

2023-11-02 00:01:06 UTC

Updated at

2024-04-19 09:27:02 UTC

NP-MRD ID

NP0332077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Euphylonane I

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11022300012D          

 44 50  0  0  1  0            999 V2000
    3.8237   -0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6051   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.1419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8084   -2.3926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4186   -2.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -3.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3890   -2.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493   -1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -0.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6589   -1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1897   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -0.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8200    1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6203    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    1.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -0.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0653   -1.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
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  9 10  1  1  0  0  0
 11  9  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 32 39  2  0  0  0  0
 40 30  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END


  Mrv2104 11022300012D          

 44 50  0  0  1  0            999 V2000
    3.8237   -0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6051   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.1419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8084   -2.3926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4186   -2.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -3.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3890   -2.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493   -1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -0.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6589   -1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -0.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.4147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1861    0.3443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6950    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1496    0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    2.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    1.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -0.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3484   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  7  1  1  0  0  0
  6  8  1  6  0  0  0
  9  6  1  0  0  0  0
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 11  9  1  0  0  0  0
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 11 13  1  0  0  0  0
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 16 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 15 22  2  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 26 25  1  0  0  0  0
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 26  2  1  6  0  0  0
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 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 32 39  2  0  0  0  0
 40 30  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@]3([H])[C@H]4O[C@@]4(C)[C@@H](O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC=C5)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H36O8/c1-18-16-32-19(2)17-33(42-28(37)21-14-10-7-11-15-21)23(30(33,3)4)22(24(32)35)26-31(5,41-26)29(38)34(32,39)25(18)40-27(36)20-12-8-6-9-13-20/h6-16,19,22-23,25-26,29,38-39H,17H2,1-5H3/t19-,22+,23-,25+,26-,29-,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
GVHFPTLKZZSCQK-GPZICZBUSA-N

> <FORMULA>
C34H36O8

> <MOLECULAR_WEIGHT>
572.654

> <EXACT_MASS>
572.241018119

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
60.19106245067392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-13-(benzoyloxy)-5,6-dihydroxy-3,7,12,12,15-pentamethyl-16-oxo-8-oxapentacyclo[8.5.1.0^{1,5}.0^{7,9}.0^{11,13}]hexadec-2-en-4-yl benzoate

> <JCHEM_LOGP>
4.893726257000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.591512887493662

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.054377984291603

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7952239301483774

> <JCHEM_POLAR_SURFACE_AREA>
122.66000000000003

> <JCHEM_REFRACTIVITY>
151.7998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-13-(benzoyloxy)-5,6-dihydroxy-3,7,12,12,15-pentamethyl-16-oxo-8-oxapentacyclo[8.5.1.0^{1,5}.0^{7,9}.0^{11,13}]hexadec-2-en-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-NOV-23         0                                  
HETATM    1  O   UNK     0       7.138  -0.404   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.202  -1.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.365  -2.533   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       8.596  -3.458   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       6.710  -3.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.242  -4.466   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.381  -5.503   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.278  -5.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.959  -3.559   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.593  -4.269   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.955  -1.973   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.705  -2.873   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.497  -1.481   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.230  -2.356   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.161  -1.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.429  -2.571   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.305  -4.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.572  -4.981   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.963  -4.321   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.087  -2.786   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.820  -1.911   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.286  -0.161   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.554   0.058   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.347   1.014   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.049   0.468   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.066  -0.774   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.947   0.643   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.031   1.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.487   1.054   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.697   0.055   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.613   1.293   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.997   2.705   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.913   3.944   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.297   5.355   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.212   6.594   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.743   6.421   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.358   5.009   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.443   3.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.467   2.878   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.607  -1.483   0.000  0.00  0.00           C+0
HETATM   41  H   UNK     0       9.455  -2.768   0.000  0.00  0.00           H+0
HETATM   42  C   UNK     0       9.984  -0.792   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.191  -1.748   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.295   0.015   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4    5   40                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6    5                                                       
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   26                                             
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   15                                                            
CONECT   23   13   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   11    2   27                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   40   42                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   32                                                            
CONECT   40   30    3   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   30   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₆O₈

Average Mass

572.6540 Da

Monoisotopic Mass

572.24102 Da

IUPAC Name

(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-13-(benzoyloxy)-5,6-dihydroxy-3,7,12,12,15-pentamethyl-16-oxo-8-oxapentacyclo[8.5.1.0^{1,5}.0^{7,9}.0^{11,13}]hexadec-2-en-4-yl benzoate

Traditional Name

(1S,4S,5S,6S,7S,9R,10R,11R,13S,15R)-13-(benzoyloxy)-5,6-dihydroxy-3,7,12,12,15-pentamethyl-16-oxo-8-oxapentacyclo[8.5.1.0^{1,5}.0^{7,9}.0^{11,13}]hexadec-2-en-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@]3([H])[C@H]4O[C@@]4(C)[C@@H](O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC=C5)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)C3=O

InChI Identifier

InChI=1S/C34H36O8/c1-18-16-32-19(2)17-33(42-28(37)21-14-10-7-11-15-21)23(30(33,3)4)22(24(32)35)26-31(5,41-26)29(38)34(32,39)25(18)40-27(36)20-12-8-6-9-13-20/h6-16,19,22-23,25-26,29,38-39H,17H2,1-5H3/t19-,22+,23-,25+,26-,29-,31-,32+,33+,34-/m1/s1

InChI Key

GVHFPTLKZZSCQK-GPZICZBUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

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	4.89	ChemAxon
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	151.8 m³·mol⁻¹	ChemAxon
Polarizability	60.19 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Euphylonane I (NP0332077)

MOL for NP0332077 (Euphylonane I)

3D MOL for NP0332077 (Euphylonane I)

3D SDF for NP0332077 (Euphylonane I)

3D-SDF for NP0332077 (Euphylonane I)

PDB for NP0332077 (Euphylonane I)

3D PDB for NP0332077 (Euphylonane I)

SMILES for NP0332077 (Euphylonane I)

INCHI for NP0332077 (Euphylonane I)

Structure for NP0332077 (Euphylonane I)

3D Structure for NP0332077 (Euphylonane I)