NP-MRD: Showing NP-Card for salvisplendin D (NP0032555)

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Record Information

Version

2.0

Created at

2021-06-19 23:19:37 UTC

Updated at

2021-06-30 00:01:49 UTC

NP-MRD ID

NP0032555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

salvisplendin D

Provided By

JEOL Database JEOL Logo

Description

Salvisplendin D belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. salvisplendin D is found in Salvia splendens. salvisplendin D was first documented in 2006 (PMID: 17190451). Based on a literature review very few articles have been published on Salvisplendin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101193D          

 49 53  0  0  0  0            999 V2000
   -0.2291   -1.1994   -3.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.4845   -1.7316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5301   -1.2775   -0.7235 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3988   -0.8193    0.7343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0804   -0.7752    1.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6310   -2.1919    1.3424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0960   -2.6607    2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.5907    3.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -1.6128    4.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.4120    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.5720    3.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    1.4104    2.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202101193D          

 49 53  0  0  0  0            999 V2000
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  5  4  1  6  0  0  0
  4  3  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22 21  2  0  0  0  0
 21 20  1  0  0  0  0
  3  2  1  0  0  0  0
 16 17  1  1  0  0  0
 16  2  1  0  0  0  0
 15 40  1  6  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 15 14  1  0  0  0  0
  5  6  1  0  0  0  0
 15  5  1  0  0  0  0
  8  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  2 25  1  0  0  0  0
 12 11  1  0  0  0  0
 19 46  1  1  0  0  0
 16 18  1  0  0  0  0
  2  1  1  6  0  0  0
 12 13  1  0  0  0  0
 19 25  1  0  0  0  0
 12 36  1  6  0  0  0
 11 35  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 24 49  1  0  0  0  0
 22 48  1  0  0  0  0
 21 47  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C2C(=O)OC([H])([H])[C@]22C([H])([H])C([H])([H])[C@@]3(O[C@@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-18-9-15(12-3-6-23-10-12)25-19(18,2)4-5-20-11-24-17(22)14(20)7-13(21)8-16(18)20/h3,6-7,10,13,15-16,21H,4-5,8-9,11H2,1-2H3/t13-,15+,16+,18+,19-,20+/m0/s1

> <INCHI_KEY>
NGOVWADMNNYPDU-UYGWLRSGSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.407

> <EXACT_MASS>
344.162373873

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.337513846389044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,6R,8R,9S,11R)-6-(furan-3-yl)-11-hydroxy-4,8-dimethyl-5,15-dioxatetracyclo[7.7.0.0^{1,13}.0^{4,8}]hexadec-12-en-14-one

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.1571743243333317

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.805463417421546

> <JCHEM_PKA_STRONGEST_BASIC>
-2.868699556361627

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
90.48510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,6R,8R,9S,11R)-6-(furan-3-yl)-11-hydroxy-4,8-dimethyl-5,15-dioxatetracyclo[7.7.0.0^{1,13}.0^{4,8}]hexadec-12-en-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.2291   -1.1994   -3.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.4845   -1.7316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5301   -1.2775   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -0.8193    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -0.7752    1.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6310   -2.1919    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -2.6607    2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.5907    3.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -1.6128    4.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.4120    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.5720    3.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    1.4104    2.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1376    1.6034    2.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    0.7164    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.2477    0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7805   -0.1595   -1.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8060   -1.2577   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    1.0741   -2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.7966   -2.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4604    2.4708   -3.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    2.2073   -4.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.0842   -5.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    3.8778   -5.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    3.5081   -4.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    0.8116   -1.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -1.2527   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -0.6644   -3.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -2.2204   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -2.3428   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.1938   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    0.1730    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -1.4924    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -2.2365    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -2.8917    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    0.6544    4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    2.3923    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921    2.1096    3.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    1.4249    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -0.1261    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    1.1549    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -2.2203   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004   -0.9951   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -1.4171   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    1.7319   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.7686   -3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    2.5553   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    1.4665   -4.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    3.2640   -6.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    4.0652   -3.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 12 14  1  0
 19 20  1  0
 20 24  2  0
 11 10  2  0
 15 16  1  0
  5  4  1  6
  4  3  1  0
 24 23  1  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
  3  2  1  0
 16 17  1  1
 16  2  1  0
 15 40  1  6
 10  5  1  0
 10  8  1  0
 15 14  1  0
  5  6  1  0
 15  5  1  0
  8  7  1  0
  6  7  1  0
  8  9  2  0
  2 25  1  0
 12 11  1  0
 19 46  1  1
 16 18  1  0
  2  1  1  6
 12 13  1  0
 19 25  1  0
 12 36  1  6
 11 35  1  0
 14 38  1  0
 14 39  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
 18 44  1  0
 18 45  1  0
 24 49  1  0
 22 48  1  0
 21 47  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
  6 33  1  0
  6 34  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 13 37  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      -0.229  -1.199  -3.094  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.327  -0.485  -1.732  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.530  -1.278  -0.724  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.399  -0.819   0.734  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.080  -0.775   1.176  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.631  -2.192   1.342  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.096  -2.661   2.602  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.911  -1.591   3.432  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.569  -1.613   4.596  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.260  -0.412   2.617  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.022   0.572   3.117  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.872   1.410   2.210  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.138   1.603   2.824  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.122   0.716   0.850  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.785   0.248   0.246  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.781  -0.160  -1.268  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.806  -1.258  -1.577  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.059   1.074  -2.148  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.713   1.797  -2.215  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.460   2.471  -3.522  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.580   2.207  -4.460  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.403   3.084  -5.503  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.673   3.878  -5.275  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.187   3.508  -4.075  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.295   0.812  -1.899  0.00  0.00           O+0
HETATM   26  H   UNK     0       0.816  -1.253  -3.423  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.764  -0.664  -3.885  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.621  -2.220  -3.045  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.281  -2.343  -0.786  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.589  -1.194  -1.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.856   0.173   0.846  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.991  -1.492   1.367  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.726  -2.236   1.398  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.305  -2.892   0.571  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.168   0.654   4.191  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.408   2.392   2.062  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.992   2.110   3.641  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.640   1.425   0.195  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.813  -0.126   0.977  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.161   1.155   0.303  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.523  -2.220  -1.149  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.800  -0.995  -1.202  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.916  -1.417  -2.655  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.849   1.732  -1.774  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.382   0.769  -3.153  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.656   2.555  -1.425  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.363   1.466  -4.375  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.930   3.264  -6.430  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.057   4.065  -3.754  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3   16   25    1                                             
CONECT    3    4    2   29   30                                             
CONECT    4    5    3   31   32                                             
CONECT    5    4   10    6   15                                             
CONECT    6    5    7   33   34                                             
CONECT    7    8    6                                                       
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11    5    8                                                  
CONECT   11   10   12   35                                                  
CONECT   12   14   11   13   36                                             
CONECT   13   12   37                                                       
CONECT   14   12   15   38   39                                             
CONECT   15   16   40   14    5                                             
CONECT   16   15   17    2   18                                             
CONECT   17   16   41   42   43                                             
CONECT   18   19   16   44   45                                             
CONECT   19   18   20   46   25                                             
CONECT   20   19   24   21                                                  
CONECT   21   22   20   47                                                  
CONECT   22   23   21   48                                                  
CONECT   23   24   22                                                       
CONECT   24   20   23   49                                                  
CONECT   25    2   19                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   24                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

RDKit          3D

49 53  0  0  0  0  0  0  0  0999 V2000
   -0.2291   -1.1994   -3.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.4845   -1.7316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5301   -1.2775   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -0.8193    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804   -0.7752    1.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6310   -2.1919    1.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -2.6607    2.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.5907    3.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689   -1.6128    4.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -0.4120    2.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.5720    3.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    1.4104    2.2097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1376    1.6034    2.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    0.7164    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.2477    0.2464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7805   -0.1595   -1.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8060   -1.2577   -1.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    1.0741   -2.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.7966   -2.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4604    2.4708   -3.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    2.2073   -4.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    3.0842   -5.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732    3.8778   -5.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    3.5081   -4.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    0.8116   -1.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -1.2527   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -0.6644   -3.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208   -2.2204   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806   -2.3428   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -1.1938   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    0.1730    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -1.4924    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -2.2365    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -2.8917    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    0.6544    4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    2.3923    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921    2.1096    3.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    1.4249    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -0.1261    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615    1.1549    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -2.2203   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004   -0.9951   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163   -1.4171   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487    1.7319   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.7686   -3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    2.5553   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633    1.4665   -4.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295    3.2640   -6.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    4.0652   -3.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 12 14  1  0
 19 20  1  0
 20 24  2  0
 11 10  2  0
 15 16  1  0
  5  4  1  6
  4  3  1  0
 24 23  1  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
  3  2  1  0
 16 17  1  1
 16  2  1  0
 15 40  1  6
 10  5  1  0
 10  8  1  0
 15 14  1  0
  5  6  1  0
 15  5  1  0
  8  7  1  0
  6  7  1  0
  8  9  2  0
  2 25  1  0
 12 11  1  0
 19 46  1  1
 16 18  1  0
  2  1  1  6
 12 13  1  0
 19 25  1  0
 12 36  1  6
 11 35  1  0
 14 38  1  0
 14 39  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
 18 44  1  0
 18 45  1  0
 24 49  1  0
 22 48  1  0
 21 47  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
  6 33  1  0
  6 34  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 13 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₅

Average Mass

344.4070 Da

Monoisotopic Mass

344.16237 Da

IUPAC Name

(1S,4S,6R,8R,9S,11R)-6-(furan-3-yl)-11-hydroxy-4,8-dimethyl-5,15-dioxatetracyclo[7.7.0.0^{1,13}.0^{4,8}]hexadec-12-en-14-one

Traditional Name

(1S,4S,6R,8R,9S,11R)-6-(furan-3-yl)-11-hydroxy-4,8-dimethyl-5,15-dioxatetracyclo[7.7.0.0^{1,13}.0^{4,8}]hexadec-12-en-14-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])=C2C(=O)OC([H])([H])[C@]22C([H])([H])C([H])([H])[C@@]3(O[C@@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H24O5/c1-18-9-15(12-3-6-23-10-12)25-19(18,2)4-5-20-11-24-17(22)14(20)7-13(21)8-16(18)20/h3,6-7,10,13,15-16,21H,4-5,8-9,11H2,1-2H3/t13-,15+,16+,18+,19-,20+/m0/s1

InChI Key

NGOVWADMNNYPDU-UYGWLRSGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ + CD₃OD ( 1 : 1 ), 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
Salvia splendens	JEOL database	Fontana, G., et al, J. Nat. Prod. 69, 1734 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Gamma butyrolactone
Furan
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	2.46	ALOGPS
logP	2.16	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.81	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.9 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.49 m³·mol⁻¹	ChemAxon
Polarizability	36.34 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

17257372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16099457

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fontana G, Savona G, Rodriguez B: Clerodane diterpenoids from Salvia splendens. J Nat Prod. 2006 Dec;69(12):1734-8. doi: 10.1021/np068036d. [PubMed:17190451 ]
Fontana, G., et al. (2006). Fontana, G., et al, J. Nat. Prod. 69, 1734 (2006) . J. Nat. Prod..

Showing NP-Card for salvisplendin D (NP0032555)

MOL for NP0032555 (salvisplendin D)

3D MOL for NP0032555 (salvisplendin D)

3D SDF for NP0032555 (salvisplendin D)

3D-SDF for NP0032555 (salvisplendin D)

PDB for NP0032555 (salvisplendin D)

3D PDB for NP0032555 (salvisplendin D)

SMILES for NP0032555 (salvisplendin D)

INCHI for NP0032555 (salvisplendin D)

Structure for NP0032555 (salvisplendin D)

3D Structure for NP0032555 (salvisplendin D)