NP-MRD: Showing NP-Card for Euphylonane J (NP0332084)

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Record Information

Version

1.0

Created at

2023-11-02 00:02:12 UTC

Updated at

2024-04-19 09:27:04 UTC

NP-MRD ID

NP0332084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Euphylonane J

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11022300022D          

 52 58  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
    3.9290   -0.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -3.2115    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
    1.3863   -2.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5664   -4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -4.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8181   -3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -3.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    1.3684    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  2  0  0  0  0  0  0  0  0  0
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    5.8751   -1.7528    0.0000 O   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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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 31 38  2  0  0  0  0
 39 29  1  0  0  0  0
 39  3  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 44 51  2  0  0  0  0
 41 52  1  6  0  0  0
M  END


  Mrv2104 11022300022D          

 52 58  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
    3.9290   -0.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1211   -1.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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    6.2907    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5150   -4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012   -3.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614   -1.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  1  0  0  0
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 11 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18  8  1  0  0  0  0
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 39  3  1  0  0  0  0
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 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 44 51  2  0  0  0  0
 41 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0332084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@]3([H])C=C(C)[C@@H](OC(=O)C4=CC=CC=C4)[C@]4(O)[C@@H](O)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)[C@@]2(C)COC(=O)C1=CC=CC=C1)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H40O9/c1-24-20-30-31-38(4,23-48-35(44)27-14-8-5-9-15-27)40(31,50-37(46)29-18-12-7-13-19-29)22-26(3)39(33(30)43)21-25(2)32(42)41(39,47)34(24)49-36(45)28-16-10-6-11-17-28/h5-21,26,30-32,34,42,47H,22-23H2,1-4H3/t26-,30+,31-,32+,34-,38+,39+,40+,41-/m1/s1

> <INCHI_KEY>
SWSBWMIYYYTZMT-KFNIYVNUSA-N

> <FORMULA>
C41H40O9

> <MOLECULAR_WEIGHT>
676.762

> <EXACT_MASS>
676.267232868

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
71.97807004069035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5R,6R,9S,10R,11R,12S,14R)-12-(benzoyloxy)-11-[(benzoyloxy)methyl]-4,5-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-6-yl benzoate

> <JCHEM_LOGP>
6.697221537333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.089981562381364

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.142831100931131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5339833849072826

> <JCHEM_POLAR_SURFACE_AREA>
136.43000000000004

> <JCHEM_REFRACTIVITY>
184.94399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,6R,9S,10R,11R,12S,14R)-12-(benzoyloxy)-11-[(benzoyloxy)methyl]-4,5-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-6-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       7.334  -0.993   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       5.216  -4.475   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.970  -5.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.959  -3.559   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.588  -4.259   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.508  -5.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.137  -6.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.057  -8.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.314  -8.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.607  -7.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.527  -6.360   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.155  -5.660   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.800  -6.635   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.955  -1.973   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.705  -2.873   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.497  -1.481   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.230  -2.356   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.554   0.058   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.347   1.014   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.049   0.468   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.066  -0.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.947   0.643   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.031   1.880   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.487   1.054   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.697   0.055   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.613   1.293   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.997   2.705   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.913   3.944   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.297   5.355   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.212   6.594   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.743   6.421   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.358   5.009   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.443   3.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.467   2.878   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.607  -1.483   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       9.832  -2.416   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       9.984  -0.792   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.191  -1.748   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.967  -3.272   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.535  -3.840   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.311  -5.363   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.519  -6.319   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.295  -7.843   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.863  -8.411   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.656  -7.455   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.880  -5.931   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.328  -2.884   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.295   0.015   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4    5   39                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   10                                                            
CONECT   18    8   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18    2   26                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   39   41                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   31                                                            
CONECT   39   29    3   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   29   42   52                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   44                                                            
CONECT   52   41                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₀O₉

Average Mass

676.7620 Da

Monoisotopic Mass

676.26723 Da

IUPAC Name

(1S,4S,5R,6R,9S,10R,11R,12S,14R)-12-(benzoyloxy)-11-[(benzoyloxy)methyl]-4,5-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-6-yl benzoate

Traditional Name

(1S,4S,5R,6R,9S,10R,11R,12S,14R)-12-(benzoyloxy)-11-[(benzoyloxy)methyl]-4,5-dihydroxy-3,7,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-6-yl benzoate

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@]3([H])C=C(C)[C@@H](OC(=O)C4=CC=CC=C4)[C@]4(O)[C@@H](O)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)[C@@]2(C)COC(=O)C1=CC=CC=C1)C3=O

InChI Identifier

InChI=1S/C41H40O9/c1-24-20-30-31-38(4,23-48-35(44)27-14-8-5-9-15-27)40(31,50-37(46)29-18-12-7-13-19-29)22-26(3)39(33(30)43)21-25(2)32(42)41(39,47)34(24)49-36(45)28-16-10-6-11-17-28/h5-21,26,30-32,34,42,47H,22-23H2,1-4H3/t26-,30+,31-,32+,34-,38+,39+,40+,41-/m1/s1

InChI Key

SWSBWMIYYYTZMT-KFNIYVNUSA-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	6.7	ChemAxon
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	184.94 m³·mol⁻¹	ChemAxon
Polarizability	71.98 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Not Available

Showing NP-Card for Euphylonane J (NP0332084)

MOL for NP0332084 (Euphylonane J)

3D MOL for NP0332084 (Euphylonane J)

3D SDF for NP0332084 (Euphylonane J)

3D-SDF for NP0332084 (Euphylonane J)

PDB for NP0332084 (Euphylonane J)

3D PDB for NP0332084 (Euphylonane J)

SMILES for NP0332084 (Euphylonane J)

INCHI for NP0332084 (Euphylonane J)

Structure for NP0332084 (Euphylonane J)

3D Structure for NP0332084 (Euphylonane J)