NP-MRD: Showing NP-Card for 3-epi-O-methyl-scilliphaeosidin (NP0025662)

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Record Information

Version

2.0

Created at

2021-06-19 17:43:51 UTC

Updated at

2021-06-29 23:50:45 UTC

NP-MRD ID

NP0025662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-epi-O-methyl-scilliphaeosidin

Provided By

JEOL Database JEOL Logo

Description

3-epi-O-methyl-scilliphaeosidin is found in Urginea maritima. 3-epi-O-methyl-scilliphaeosidin was first documented in 2001 (IIzuka, M., et al.). Based on a literature review very few articles have been published on 3alpha-Methoxy-12beta,14-dihydroxybufa-4,20,22-trienolide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119433D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119433D          

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 27  9  1  0  0  0  0
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  5  6  1  0  0  0  0
 17 18  2  0  0  0  0
  6  7  1  0  0  0  0
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  4  5  2  0  0  0  0
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  2  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])C3=C([H])[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(C3=C([H])OC(=O)C([H])=C3[H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O5/c1-23-10-8-17(29-3)12-16(23)5-6-19-20(23)13-21(26)24(2)18(9-11-25(19,24)28)15-4-7-22(27)30-14-15/h4,7,12,14,17-21,26,28H,5-6,8-11,13H2,1-3H3/t17-,18-,19-,20+,21-,23+,24+,25+/m1/s1

> <INCHI_KEY>
LJZHYURIHAAOET-LTRIRULVSA-N

> <FORMULA>
C25H34O5

> <MOLECULAR_WEIGHT>
414.542

> <EXACT_MASS>
414.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.24082037130604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S,2R,5R,10R,11S,14S,15S,16R)-11,16-dihydroxy-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.439404919

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.805017390260392

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.966691950116427

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976552048503253

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
115.45139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,2R,5R,10R,11S,14S,15S,16R)-11,16-dihydroxy-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -2.740   6.151   0.215  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.768   5.120   0.321  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.028   4.925  -0.886  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.340   4.474  -0.470  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.816   3.221  -0.603  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.230   2.893  -0.194  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.266   1.728   0.787  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.545   0.486   0.224  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.081   0.839  -0.154  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.659  -0.415  -0.649  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.597  -1.555   0.370  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.315  -2.677  -0.148  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.861  -1.979   0.729  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.510  -2.698  -0.476  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.815  -2.869   2.025  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.874  -3.959   2.160  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.528  -5.280   1.680  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.391  -6.296   1.777  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.723  -6.105   2.379  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.506  -7.046   2.457  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.027  -4.852   2.832  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.087  -3.815   2.711  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.810  -1.850   3.192  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.157  -0.475   2.612  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.666  -0.729   1.185  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.059  -1.044   1.319  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.028   2.062  -1.144  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.485   1.714  -2.562  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.529   2.481  -1.253  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.722   3.901  -1.786  0.00  0.00           C+0
HETATM   31  H   UNK     0      -3.278   6.214   1.164  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.460   5.933  -0.579  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.254   7.114   0.028  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.928   5.875  -1.426  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.968   5.250  -0.039  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.723   3.758   0.268  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.818   2.646  -1.086  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.312   1.492   1.012  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.801   2.041   1.731  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.078   0.211  -0.696  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.419   1.152   0.775  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.263  -0.758  -1.610  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.714  -0.187  -0.839  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.136  -1.239   1.271  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.226  -2.387  -0.334  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.948  -3.594  -0.760  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.557  -2.050  -1.356  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.538  -3.015  -0.272  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.155  -3.385   2.075  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.552  -5.435   1.228  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.160  -7.291   1.423  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.500  -2.900   3.115  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.490  -2.113   4.008  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.191  -1.805   3.642  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.910   0.015   3.239  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.259   0.151   2.628  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.442  -1.153   0.432  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.530   2.603  -3.202  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.171   0.994  -3.063  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.491   1.284  -2.548  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.011   2.416  -0.268  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.074   1.788  -1.906  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.796   4.109  -1.851  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.321   3.970  -2.804  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3   30    2    4   34                                             
CONECT    4    3    5   35                                                  
CONECT    5    6    4   27                                                  
CONECT    6    5    7   36   37                                             
CONECT    7    6    8   38   39                                             
CONECT    8   40    7    9   25                                             
CONECT    9   27   41    8   10                                             
CONECT   10   11    9   42   43                                             
CONECT   11   13   10   12   44                                             
CONECT   12   11   45                                                       
CONECT   13   11   25   15   14                                             
CONECT   14   13   46   47   48                                             
CONECT   15   23   13   16   49                                             
CONECT   16   17   22   15                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16   52                                                  
CONECT   23   24   15   53   54                                             
CONECT   24   25   23   55   56                                             
CONECT   25   13   24   26    8                                             
CONECT   26   25   57                                                       
CONECT   27   28    9   29    5                                             
CONECT   28   27   58   59   60                                             
CONECT   29   30   27   61   62                                             
CONECT   30    3   29   63   64                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

RDKit          3D

64 68  0  0  0  0  0  0  0  0999 V2000
   -2.7398    6.1512    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682    5.1201    0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    4.9252   -0.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3397    4.4742   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    3.2211   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    2.8929   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    1.7280    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    0.4862    0.2244 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0812    0.8386   -0.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6594   -0.4154   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -1.5550    0.3699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3152   -2.6767   -0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.9790    0.7287 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5101   -2.6982   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -2.8695    2.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8742   -3.9586    2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -5.2800    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -6.2958    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7232   -6.1053    2.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -7.0458    2.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -4.8517    2.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -3.8154    2.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -1.8499    3.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.4749    2.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.7291    1.1847 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0591   -1.0441    1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    2.0624   -1.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4848    1.7143   -2.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    2.4811   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    3.9012   -1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    6.2142    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601    5.9329   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    7.1140    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    5.8753   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    5.2502   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    3.7578    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    2.6460   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.4922    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    2.0408    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    0.2113   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192    1.1520    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -0.7579   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145   -0.1868   -0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -1.2390    1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257   -2.3871   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -3.5942   -0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -2.0496   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -3.0146   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -3.3849    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -5.4354    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -7.2913    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -2.9001    3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -2.1128    4.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.8054    3.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.0152    3.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    0.1513    2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420   -1.1525    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    2.6031   -3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711    0.9944   -3.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    1.2838   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    2.4162   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    1.7881   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960    4.1085   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    3.9704   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0
 11 10  1  0
 30  3  1  0
  3  2  1  0
 13 25  1  0
 30 29  1  0
 27 28  1  6
  3  4  1  0
  8 40  1  6
 25 24  1  0
 24 23  1  0
 23 15  1  0
 15 13  1  0
 27  9  1  0
  9 41  1  1
 16 17  1  0
  5  6  1  0
 17 18  2  0
  6  7  1  0
 18 19  1  0
  7  8  1  0
 19 21  1  0
  9  8  1  0
 21 22  1  0
 22 16  2  0
 15 16  1  0
  4  5  2  0
 19 20  2  0
 27 29  1  0
 25 26  1  1
 27  5  1  0
  2  1  1  0
  9 10  1  0
 11 12  1  0
  8 25  1  0
 13 14  1  6
 30 63  1  0
 30 64  1  0
  3 34  1  6
  4 35  1  0
 29 61  1  0
 29 62  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 11 44  1  1
 10 42  1  0
 10 43  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
 24 55  1  0
 24 56  1  0
 23 53  1  0
 23 54  1  0
 15 49  1  6
 17 50  1  0
 18 51  1  0
 22 52  1  0
 26 57  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
M  END

View in JSmol

Synonyms

Value	Source
3a-Methoxy-12b,14-dihydroxybufa-4,20,22-trienolide	Generator
3Α-methoxy-12β,14-dihydroxybufa-4,20,22-trienolide	Generator

Chemical Formula

C₂₅H₃₄O₅

Average Mass

414.5420 Da

Monoisotopic Mass

414.24062 Da

IUPAC Name

5-[(1S,2R,5R,10R,11S,14S,15S,16R)-11,16-dihydroxy-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2H-pyran-2-one

Traditional Name

5-[(1S,2R,5R,10R,11S,14S,15S,16R)-11,16-dihydroxy-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pyran-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])C3=C([H])[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(C3=C([H])OC(=O)C([H])=C3[H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C25H34O5/c1-23-10-8-17(29-3)12-16(23)5-6-19-20(23)13-21(26)24(2)18(9-11-25(19,24)28)15-4-7-22(27)30-14-15/h4,7,12,14,17-21,26,28H,5-6,8-11,13H2,1-3H3/t17-,18-,19-,20+,21-,23+,24+,25+/m1/s1

InChI Key

LJZHYURIHAAOET-LTRIRULVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Drimia maritima	JEOL database	IIzuka, M., et al, Chem. Pharm. Bull. 49, 282 (2001)

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	2.76	ALOGPS
logP	2.44	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	115.45 m³·mol⁻¹	ChemAxon
Polarizability	46.24 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

8701261

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10525865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

IIzuka, M., et al. (2001). IIzuka, M., et al, Chem. Pharm. Bull. 49, 282 (2001). Chem. Pharm. Bull..

Showing NP-Card for 3-epi-O-methyl-scilliphaeosidin (NP0025662)

MOL for NP0025662 (3-epi-O-methyl-scilliphaeosidin)

3D MOL for NP0025662 (3-epi-O-methyl-scilliphaeosidin)

3D SDF for NP0025662 (3-epi-O-methyl-scilliphaeosidin)

3D-SDF for NP0025662 (3-epi-O-methyl-scilliphaeosidin)

PDB for NP0025662 (3-epi-O-methyl-scilliphaeosidin)

3D PDB for NP0025662 (3-epi-O-methyl-scilliphaeosidin)

SMILES for NP0025662 (3-epi-O-methyl-scilliphaeosidin)

INCHI for NP0025662 (3-epi-O-methyl-scilliphaeosidin)

Structure for NP0025662 (3-epi-O-methyl-scilliphaeosidin)

3D Structure for NP0025662 (3-epi-O-methyl-scilliphaeosidin)