NP-MRD: Showing NP-Card for Pumiloside (NP0025812)

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Record Information

Version

1.0

Created at

2021-06-19 17:50:06 UTC

Updated at

2021-06-29 23:50:59 UTC

NP-MRD ID

NP0025812

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pumiloside

Provided By

JEOL Database JEOL Logo

Description

Pumiloside is found in Camptotheca acuminata, Chonemorpha grandiflora, Cinnamodendron axillare, Nauclea orientalis, Nothapodytes foetida, Nothapodytes nimmoniana, Ophiorrhiza kuroiwae, Ophiorrhiza liukiuensis, Ophiorrhiza pumila, Ophiorrhiza rugosa var. prostrata and Tabernaemontana heyneana . It was first documented in 2001 (Zhang, Z., et al.). Based on a literature review very few articles have been published on ODQBQUXGRYBRTP-ZOCJZELUSA-.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119503D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119503D          

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M  END
> <DATABASE_ID>
NP0025812

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])OC([H])=C3C(=O)N4C([H])([H])C5=C(N([H])C6=C([H])C([H])=C([H])C([H])=C6C5=O)[C@]4([H])C([H])([H])[C@@]3([H])[C@@]2([H])C([H])=C([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18+,21+,22-,23+,25+,26-/m1/s1

> <INCHI_KEY>
ODQBQUXGRYBRTP-ZOCJZELUSA-N

> <FORMULA>
C26H28N2O9

> <MOLECULAR_WEIGHT>
512.515

> <EXACT_MASS>
512.17948049

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.733870883162965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,18S,19R,20S)-19-ethenyl-18-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-2(11),4,6,8,15-pentaene-10,14-dione

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.5512193663333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207286995147907

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.048436721445839

> <JCHEM_PKA_STRONGEST_BASIC>
0.09171110344982913

> <JCHEM_POLAR_SURFACE_AREA>
158.02

> <JCHEM_REFRACTIVITY>
129.95539999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,18S,19R,20S)-19-ethenyl-18-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-2(11),4,6,8,15-pentaene-10,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 70  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.851   1.122  -0.250  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.593   1.300  -0.677  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.448   0.343  -0.388  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.184  -0.196  -1.705  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.003  -1.329  -1.369  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.402  -2.080  -2.520  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.369  -1.371  -3.284  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.776  -2.091  -4.462  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.717  -1.174  -5.248  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.044   0.056  -5.534  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.454  -3.410  -4.075  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.789  -4.178  -5.232  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.514  -4.227  -3.185  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.207  -5.395  -2.718  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.019  -3.394  -2.004  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.066  -4.167  -1.258  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.913   0.808  -2.433  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.597   1.734  -1.692  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.531   1.865  -0.361  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.244   3.008   0.267  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.320   3.418  -0.144  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.578   3.521   1.346  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.141   4.544   2.216  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.100   4.622   3.261  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.043   3.838   3.020  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.051   3.748   3.836  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.108   4.501   5.021  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.212   4.417   5.872  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.253   5.169   7.050  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.191   6.011   7.389  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.080   6.106   6.552  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.039   5.355   5.375  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.145   5.449   4.471  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.102   6.172   4.716  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.230   3.108   1.720  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.180   1.591   1.801  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.678   0.957   0.483  0.00  0.00           C+0
HETATM   38  H   UNK     0      -3.628   1.838  -0.504  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.141   0.264   0.349  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.369   2.176  -1.287  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.848  -0.519   0.166  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.626  -0.543  -2.360  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.512  -2.297  -3.125  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.887  -2.272  -5.080  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.610  -0.927  -4.664  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.026  -1.625  -6.195  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.679   0.357  -4.678  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.388  -3.215  -3.532  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.065  -5.052  -4.890  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.666  -4.603  -3.772  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.622  -5.786  -2.037  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.853  -3.186  -1.321  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.754  -3.574  -0.546  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.173   2.390  -2.335  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.112   4.209   2.593  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.254   5.475   1.654  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.830   3.155   3.579  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.050   3.768   5.629  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.117   5.099   7.707  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.230   6.593   8.307  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.748   6.761   6.815  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.469   3.492   0.967  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.821   1.237   2.072  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.843   1.251   2.611  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.328   0.122   0.787  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    3    1   40                                                  
CONECT    3   37    4    2   41                                             
CONECT    4    5    3   17   42                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   43                                             
CONECT    7    8    6                                                       
CONECT    8    9   11    7   44                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   47                                                       
CONECT   11   13    8   12   48                                             
CONECT   12   11   49                                                       
CONECT   13   15   11   14   50                                             
CONECT   14   13   51                                                       
CONECT   15   16    6   13   52                                             
CONECT   16   15   53                                                       
CONECT   17    4   18                                                       
CONECT   18   19   17   54                                                  
CONECT   19   20   37   18                                                  
CONECT   20   22   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23   35   20                                                  
CONECT   23   22   24   55   56                                             
CONECT   24   33   25   23                                                  
CONECT   25   26   24   35                                                  
CONECT   26   27   25   57                                                  
CONECT   27   26   28   32                                                  
CONECT   28   29   27   58                                                  
CONECT   29   30   28   59                                                  
CONECT   30   29   31   60                                                  
CONECT   31   32   30   61                                                  
CONECT   32   33   31   27                                                  
CONECT   33   32   24   34                                                  
CONECT   34   33                                                            
CONECT   35   25   62   22   36                                             
CONECT   36   35   37   63   64                                             
CONECT   37   36   19    3   65                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   35                                                            
CONECT   63   36                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

RDKit          3D

65 70  0  0  0  0  0  0  0  0999 V2000
   -2.8507    1.1217   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    1.2998   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    0.3426   -0.3880 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1843   -0.1964   -1.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0031   -1.3292   -1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019   -2.0805   -2.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3691   -1.3709   -3.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -2.0908   -4.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7171   -1.1739   -5.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437    0.0556   -5.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545   -3.4096   -4.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7885   -4.1775   -5.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -4.2271   -3.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2069   -5.3951   -2.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -3.3941   -2.0040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0656   -4.1673   -1.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128    0.8078   -2.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975    1.7340   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    1.8655   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    3.0080    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    3.4184   -0.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784    3.5206    1.3464 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    4.5442    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    4.6221    3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    3.8381    3.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    3.7475    3.8355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    4.5010    5.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125    4.4167    5.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    5.1693    7.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914    6.0109    7.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    6.1063    6.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    5.3546    5.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    5.4493    4.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    6.1719    4.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2301    3.1085    1.7201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1804    1.5906    1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    0.9570    0.4832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6282    1.8376   -0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    0.2636    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    2.1755   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -0.5190    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258   -0.5426   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -2.2974   -3.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -2.2718   -5.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   -0.9265   -4.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -1.6250   -6.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    0.3567   -4.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877   -3.2149   -3.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -5.0524   -4.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661   -4.6033   -3.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -5.7856   -2.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -3.1861   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -3.5743   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    2.3903   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    4.2091    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    5.4753    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    3.1545    3.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    3.7684    5.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    5.0992    7.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    6.5931    8.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    6.7612    6.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    3.4924    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    1.2371    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    1.2510    2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278    0.1224    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 32 33  1  0
 27 26  1  0
 26 25  1  0
 24 33  1  0
 24 25  2  0
  4  5  1  0
  6 15  1  0
 25 35  1  0
 22 23  1  0
 23 24  1  0
  8  9  1  0
 35 62  1  6
 15 13  1  0
 33 34  2  0
 22 35  1  0
  9 10  1  0
 13 11  1  0
 11  8  1  0
 30 29  2  0
 22 20  1  0
 35 36  1  0
 36 37  1  0
 19 20  1  0
 19 37  1  0
  8  7  1  0
 29 28  1  0
 28 27  2  0
  7  6  1  0
 32 31  2  0
 19 18  2  0
 37  3  1  0
  3  4  1  0
  4 17  1  0
 17 18  1  0
 31 30  1  0
 20 21  2  0
 32 27  1  0
  3  2  1  0
  2  1  2  3
 11 12  1  0
  3 41  1  1
 13 14  1  0
 37 65  1  1
  6  5  1  0
  6 43  1  6
 11 48  1  1
 12 49  1  0
 13 50  1  6
 14 51  1  0
 15 52  1  1
 16 53  1  0
  8 44  1  6
  4 42  1  6
  9 45  1  0
  9 46  1  0
 10 47  1  0
 30 60  1  0
 29 59  1  0
 28 58  1  0
 31 61  1  0
 26 57  1  0
 23 55  1  0
 23 56  1  0
 36 63  1  0
 36 64  1  0
 18 54  1  0
  2 40  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈N₂O₉

Average Mass

512.5150 Da

Monoisotopic Mass

512.17948 Da

IUPAC Name

(1S,18S,19R,20S)-19-ethenyl-18-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-2(11),4,6,8,15-pentaene-10,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])OC([H])=C3C(=O)N4C([H])([H])C5=C(N([H])C6=C([H])C([H])=C([H])C([H])=C6C5=O)[C@]4([H])C([H])([H])[C@@]3([H])[C@@]2([H])C([H])=C([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18+,21+,22-,23+,25+,26-/m1/s1

InChI Key

ODQBQUXGRYBRTP-ZOCJZELUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Camptotheca acuminata	Plant	KNApSAcK
Chonemorpha grandiflora	Plant	KNApSAcK
Cinnamodendron axillare	LOTUS Database	35616633
Nauclea orientalis	JEOL database	Zhang, Z., et al, J. Nat. Prod. 64, 1001 (2001)
Nothapodytes foetida	Plant	KNApSAcK
Nothapodytes nimmoniana	Plant	KNApSAcK
Ophiorrhiza kuroiwai	LOTUS Database	35616633
Ophiorrhiza liukiuensis	Plant	KNApSAcK
Ophiorrhiza pumila	Plant	KNApSAcK
Ophiorrhiza rugosa var. prostrata	Plant	KNApSAcK
Tabernaemontana heyneana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
Dihydroquinolone
O-glycosyl compound
Dihydroquinoline
Quinoline
Delta-lactam
Piperidinone
Monosaccharide
Oxane
Piperidine
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous ester
Vinylogous amide
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Polyol
Organoheterocyclic compound
Azacycle
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Primary alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.03	ALOGPS
logP	-0.55	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	0.092	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.02 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	129.96 m³·mol⁻¹	ChemAxon
Polarizability	52.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24535311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44631245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, Z., et al. (2001). Zhang, Z., et al, J. Nat. Prod. 64, 1001 (2001). J. Nat. Prod..

Showing NP-Card for Pumiloside (NP0025812)

MOL for NP0025812 (Pumiloside)

3D MOL for NP0025812 (Pumiloside)

3D SDF for NP0025812 (Pumiloside)

3D-SDF for NP0025812 (Pumiloside)

PDB for NP0025812 (Pumiloside)

3D PDB for NP0025812 (Pumiloside)

SMILES for NP0025812 (Pumiloside)

INCHI for NP0025812 (Pumiloside)

Structure for NP0025812 (Pumiloside)

3D Structure for NP0025812 (Pumiloside)