NP-MRD: Showing NP-Card for excelsin (NP0035501)

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Record Information

Version

2.0

Created at

2021-06-20 18:55:46 UTC

Updated at

2021-06-30 00:06:31 UTC

NP-MRD ID

NP0035501

Secondary Accession Numbers

None

Natural Product Identification

Common Name

excelsin

Provided By

JEOL Database JEOL Logo

Description

excelsin is found in Ailanthus excelsa and Odyendyea gabonensis. excelsin was first documented in 2010 (Usami, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120553D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202120553D          

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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035501

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]3([H])OC(=O)[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]4([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]5(O[H])OC([H])([H])[C@]34[C@@]5([H])[C@@]2(C([H])([H])[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-19,22,26-28,31H,6,8-9H2,1-5H3/t10-,12-,13+,14+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1

> <INCHI_KEY>
OQQPVKBRTSQMEC-HWRAMVKFSA-N

> <FORMULA>
C25H36O9

> <MOLECULAR_WEIGHT>
480.554

> <EXACT_MASS>
480.235932739

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.88190340393422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R,6R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (2R)-2-methylbutanoate

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.7373499983333328

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.299479603087974

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.896357560574351

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3185183007188295

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
118.09190000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,6R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
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    0.9181   -2.3083   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -3.6712    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881   -4.5701    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -3.9664   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -5.1689    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -2.2697    2.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 28  1  0
 25 12  1  0
 18 19  1  0
 17 15  2  0
 15 16  1  0
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  9 10  2  0
 22 20  1  0
 14 48  1  6
 22 14  1  0
 30 31  1  0
 12 11  1  0
 32 33  1  0
 11  9  1  0
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  9  8  1  0
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 34 70  1  1
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 20 21  1  0
 22 23  1  1
 18 17  1  0
 28 27  1  0
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  7  5  1  0
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 13 12  1  0
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 29 63  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.835  -3.828  -0.586  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.738  -2.774  -0.557  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.440  -3.228  -1.237  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.607  -3.484  -2.733  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.372  -2.172  -1.010  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.077  -1.285  -1.799  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.791  -2.355   0.213  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.820  -1.359   0.579  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.596  -0.174   1.153  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.799   0.007   1.004  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.837   0.748   1.790  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.819   0.346   2.733  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.058   1.635   3.063  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.287   2.126   1.824  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.228   3.566   1.888  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.502   4.562   2.747  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.272   3.959   1.133  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.029   3.048   0.219  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.113   3.642  -1.077  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.394   1.643   0.066  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.360   0.750  -0.497  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.819   1.082   1.412  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.962   1.031   2.466  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.131  -0.337   1.156  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.929  -0.777   2.204  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.033  -1.384   3.297  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.137  -1.888   2.628  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.012  -1.610   1.222  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.282  -1.536   0.610  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.286  -2.804   0.528  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.036  -2.485  -0.847  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.028  -3.184   1.226  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.779  -4.274   0.460  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.859  -1.926   1.640  0.00  0.00           C+0
HETATM   35  H   UNK     0      -8.174  -4.027  -1.607  0.00  0.00           H+0
HETATM   36  H   UNK     0      -8.701  -3.484  -0.011  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.488  -4.768  -0.145  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.532  -2.520   0.491  0.00  0.00           H+0
HETATM   39  H   UNK     0      -7.108  -1.854  -1.026  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.083  -4.161  -0.781  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.038  -2.614  -3.242  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.639  -3.695  -3.203  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.257  -4.344  -2.919  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.268  -1.024  -0.304  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.346   0.016   3.638  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.801   2.385   3.360  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.395   1.502   3.922  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.019   2.161   1.001  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.562   4.597   2.473  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.103   5.576   2.632  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.414   4.296   3.805  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.628   4.987   1.180  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.061   2.955   0.574  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.242   4.031  -1.275  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.585   1.699  -0.676  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.763   1.241  -1.245  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.775   0.365   2.166  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.624   0.712   3.450  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.425   2.008   2.633  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.328  -0.250   0.166  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.283  -0.671   4.059  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.514  -2.204   3.843  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.414  -0.631   0.263  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.946  -3.681   0.532  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.918  -2.308  -1.230  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.738  -3.671   2.168  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.688  -4.570   0.993  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.045  -3.966  -0.555  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.153  -5.169   0.368  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.498  -2.270   2.470  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1   38   39                                             
CONECT    3    5    4    2   40                                             
CONECT    4    3   41   42   43                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9    7   34   44                                             
CONECT    9   10   11    8                                                  
CONECT   10    9                                                            
CONECT   11   12    9                                                       
CONECT   12   25   11   45   13                                             
CONECT   13   14   12   46   47                                             
CONECT   14   15   48   22   13                                             
CONECT   15   17   16   14                                                  
CONECT   16   15   49   50   51                                             
CONECT   17   15   18   52                                                  
CONECT   18   19   17   20   53                                             
CONECT   19   18   54                                                       
CONECT   20   22   21   18   55                                             
CONECT   21   20   56                                                       
CONECT   22   20   14   23   24                                             
CONECT   23   22   57   58   59                                             
CONECT   24   25   22   28   60                                             
CONECT   25   12   24   26   34                                             
CONECT   26   25   27   61   62                                             
CONECT   27   28   26                                                       
CONECT   28   30   27   24   29                                             
CONECT   29   28   63                                                       
CONECT   30   28   31   32   64                                             
CONECT   31   30   65                                                       
CONECT   32   33   34   30   66                                             
CONECT   33   32   67   68   69                                             
CONECT   34    8   70   25   32                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    8                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

RDKit          3D

70 74  0  0  0  0  0  0  0  0999 V2000
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   -4.7994    0.0067    1.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2277    3.5655    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0
 24 28  1  0
  3  4  1  0
 25 34  1  0
  3  2  1  0
 34 32  1  0
  2  1  1  0
 32 30  1  0
 28 29  1  6
 18 53  1  1
 17 52  1  0
 20 55  1  6
 13 46  1  0
 13 47  1  0
  8 44  1  6
 24 60  1  6
 32 66  1  1
 30 64  1  6
 19 54  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 31 65  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 21 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 26 61  1  0
 26 62  1  0
  3 40  1  1
  4 41  1  0
  4 42  1  0
  4 43  1  0
  2 38  1  0
  2 39  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 29 63  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₉

Average Mass

480.5540 Da

Monoisotopic Mass

480.23593 Da

IUPAC Name

(1S,4R,5R,6R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (2R)-2-methylbutanoate

Traditional Name

(1S,4R,5R,6R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@]3([H])OC(=O)[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]4([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]5(O[H])OC([H])([H])[C@]34[C@@]5([H])[C@@]2(C([H])([H])[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C25H36O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-19,22,26-28,31H,6,8-9H2,1-5H3/t10-,12-,13+,14+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1

InChI Key

OQQPVKBRTSQMEC-HWRAMVKFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ailanthus excelsa	LOTUS Database	35616633
Odyendyea gabonensis	JEOL database	Usami, Y., et al, J. Nat. Prod. 73, 1553 (2010)

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	0.95	ALOGPS
logP	0.74	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.9	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.09 m³·mol⁻¹	ChemAxon
Polarizability	49.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Usami, Y., et al. (2010). Usami, Y., et al, J. Nat. Prod. 73, 1553 (2010). J. Nat. Prod..

Showing NP-Card for excelsin (NP0035501)

MOL for NP0035501 (excelsin)

3D MOL for NP0035501 (excelsin)

3D SDF for NP0035501 (excelsin)

3D-SDF for NP0035501 (excelsin)

PDB for NP0035501 (excelsin)

3D PDB for NP0035501 (excelsin)

SMILES for NP0035501 (excelsin)

INCHI for NP0035501 (excelsin)

Structure for NP0035501 (excelsin)

3D Structure for NP0035501 (excelsin)