NP-MRD: Showing NP-Card for scaparvin C (NP0040064)

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Record Information

Version

2.0

Created at

2021-06-20 22:19:09 UTC

Updated at

2021-06-30 00:13:45 UTC

NP-MRD ID

NP0040064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

scaparvin C

Provided By

JEOL Database JEOL Logo

Description

Scaparvin C belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. scaparvin C is found in Scapania parva. scaparvin C was first documented in 2010 (Guo, D.-X., et al.). Based on a literature review very few articles have been published on Scaparvin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100193D          

 50 54  0  0  0  0            999 V2000
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   -0.1483    3.2361    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    2.8186    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5581    0.1790    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100193D          

 50 54  0  0  0  0            999 V2000
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  8 14  1  0  0  0  0
 15  6  1  0  0  0  0
 10 11  2  0  0  0  0
 20 22  1  0  0  0  0
  6 22  1  0  0  0  0
  7  6  1  0  0  0  0
  8 24  1  0  0  0  0
 22  2  1  1  0  0  0
 11 12  1  0  0  0  0
  2  3  2  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  6  0  0  0
  5  4  1  0  0  0  0
 22 23  1  0  0  0  0
  8  7  1  0  0  0  0
 17 18  1  0  0  0  0
 13  9  2  0  0  0  0
 15 16  1  6  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 20 47  1  6  0  0  0
 17 41  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 21 48  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]3(O[C@]22C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]12C([H])([H])O3)C1=C([H])OC([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-13-5-4-7-20-17(3)11-19(24-20,15-6-8-22-10-15)23-12-18(13,20)16(21)9-14(17)2/h5-6,8,10,14,16,21H,4,7,9,11-12H2,1-3H3/t14-,16-,17+,18+,19+,20+/m0/s1

> <INCHI_KEY>
UQXIOGAOBOQKTA-ZABSUHAISA-N

> <FORMULA>
C20H26O4

> <MOLECULAR_WEIGHT>
330.424

> <EXACT_MASS>
330.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92356053728222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6R,8R,10R,11S,13S)-8-(furan-3-yl)-2,10,11-trimethyl-7,15-dioxatetracyclo[6.5.2.0^{1,6}.0^{6,10}]pentadec-2-en-13-ol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.0448565219999995

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.47139476828227

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8747784159738927

> <JCHEM_POLAR_SURFACE_AREA>
51.83

> <JCHEM_REFRACTIVITY>
90.0967

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R,8R,10R,11S,13S)-8-(furan-3-yl)-2,10,11-trimethyl-7,15-dioxatetracyclo[6.5.2.0^{1,6}.0^{6,10}]pentadec-2-en-13-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
    0.3096    4.5882    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    3.2361    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    2.8186    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    1.5240    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    0.8693    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    0.8895    0.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5581    0.1790    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.0298    1.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4325   -1.0790    2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -2.1422    2.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -2.9162    3.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -2.4083    3.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.2945    2.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.2612   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.0207   -0.8100 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3231   -1.3721   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.7138   -2.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0203    0.6444   -3.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    2.1724   -2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.0089   -1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4936    4.2900   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    2.3753    0.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2405    2.3614    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    1.2688    1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    5.1558    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    4.4789    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    5.2151    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    3.4383    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844    0.8547    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    1.6913    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    1.3751   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -0.1541    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -2.3083    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -3.8105    4.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.7635    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -1.3028   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538    0.3405   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -1.9917   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -1.9193   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -1.3044   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    0.1773   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    1.1354   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -0.3880   -3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    1.1379   -4.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.6701   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.2021   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    3.1652   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    4.7256   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    3.2703    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    2.3584    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1
 15 17  1  0
 20 19  1  0
 17 19  1  0
  8 14  1  0
 15  6  1  0
 10 11  2  0
 20 22  1  0
  6 22  1  0
  7  6  1  0
  8 24  1  0
 22  2  1  1
 11 12  1  0
  2  3  2  0
 24 23  1  0
  3  4  1  0
 12 13  1  0
  6  5  1  6
  5  4  1  0
 22 23  1  0
  8  7  1  0
 17 18  1  0
 13  9  2  0
 15 16  1  6
 14 15  1  0
 20 21  1  0
  9 10  1  0
  2  1  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 23 49  1  0
 23 50  1  0
 20 47  1  6
 17 41  1  6
 19 45  1  0
 19 46  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 21 48  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.310   4.588   1.798  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.148   3.236   1.294  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.370   2.819   1.678  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.994   1.524   1.291  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.295   0.869   0.109  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.237   0.890   0.251  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.558   0.179   1.465  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.982   0.030   1.427  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.433  -1.079   2.325  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.652  -2.142   2.870  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.506  -2.916   3.618  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.764  -2.408   3.575  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.712  -1.295   2.802  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.315  -0.261  -0.059  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.983   0.021  -0.810  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.323  -1.372  -1.018  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.207   0.714  -2.185  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.020   0.644  -3.161  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.653   2.172  -2.056  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.855   3.009  -1.046  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.494   4.290  -1.018  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.796   2.375   0.386  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.240   2.361   0.997  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.532   1.269   1.864  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.516   5.156   2.245  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.069   4.479   2.578  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.707   5.215   0.999  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.972   3.438   2.341  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.984   0.855   2.160  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.046   1.691   1.033  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.607   1.375  -0.809  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.681  -0.154   0.061  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.593  -2.308   2.732  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.383  -3.811   4.212  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.646  -0.764   2.684  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.630  -1.303  -0.207  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.154   0.341  -0.422  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.932  -1.992  -1.687  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.217  -1.919  -0.074  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.674  -1.304  -1.461  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.023   0.177  -2.691  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.873   1.135  -2.773  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.233  -0.388  -3.419  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.275   1.138  -4.107  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.611   2.670  -3.035  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.721   2.202  -1.812  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.164   3.165  -1.422  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.319   4.726  -1.871  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.467   3.270   1.559  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.014   2.358   0.225  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2   22    3    1                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    6    4   31   32                                             
CONECT    6   15   22    7    5                                             
CONECT    7    6    8                                                       
CONECT    8    9   14   24    7                                             
CONECT    9    8   13   10                                                  
CONECT   10   11    9   33                                                  
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   35                                                  
CONECT   14    8   15   36   37                                             
CONECT   15   17    6   16   14                                             
CONECT   16   15   38   39   40                                             
CONECT   17   15   19   18   41                                             
CONECT   18   17   42   43   44                                             
CONECT   19   20   17   45   46                                             
CONECT   20   19   22   21   47                                             
CONECT   21   20   48                                                       
CONECT   22   20    6    2   23                                             
CONECT   23   24   22   49   50                                             
CONECT   24    8   23                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

RDKit          3D

50 54  0  0  0  0  0  0  0  0999 V2000
    0.3096    4.5882    1.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    3.2361    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    2.8186    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    1.5240    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    0.8693    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    0.8895    0.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5581    0.1790    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.0298    1.4269 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4325   -1.0790    2.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -2.1422    2.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064   -2.9162    3.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637   -2.4083    3.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.2945    2.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.2612   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.0207   -0.8100 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3231   -1.3721   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    0.7138   -2.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0203    0.6444   -3.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    2.1724   -2.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.0089   -1.0455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4936    4.2900   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964    2.3753    0.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2405    2.3614    0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    1.2688    1.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    5.1558    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    4.4789    2.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    5.2151    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    3.4383    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844    0.8547    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458    1.6913    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    1.3751   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813   -0.1541    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -2.3083    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -3.8105    4.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.7635    2.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -1.3028   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538    0.3405   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321   -1.9917   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -1.9193   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6743   -1.3044   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    0.1773   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    1.1354   -2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -0.3880   -3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    1.1379   -4.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.6701   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.2021   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    3.1652   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    4.7256   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    3.2703    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    2.3584    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  1
 15 17  1  0
 20 19  1  0
 17 19  1  0
  8 14  1  0
 15  6  1  0
 10 11  2  0
 20 22  1  0
  6 22  1  0
  7  6  1  0
  8 24  1  0
 22  2  1  1
 11 12  1  0
  2  3  2  0
 24 23  1  0
  3  4  1  0
 12 13  1  0
  6  5  1  6
  5  4  1  0
 22 23  1  0
  8  7  1  0
 17 18  1  0
 13  9  2  0
 15 16  1  6
 14 15  1  0
 20 21  1  0
  9 10  1  0
  2  1  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 23 49  1  0
 23 50  1  0
 20 47  1  6
 17 41  1  6
 19 45  1  0
 19 46  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 21 48  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₄

Average Mass

330.4240 Da

Monoisotopic Mass

330.18311 Da

IUPAC Name

(1S,6R,8R,10R,11S,13S)-8-(furan-3-yl)-2,10,11-trimethyl-7,15-dioxatetracyclo[6.5.2.0^{1,6}.0^{6,10}]pentadec-2-en-13-ol

Traditional Name

(1S,6R,8R,10R,11S,13S)-8-(furan-3-yl)-2,10,11-trimethyl-7,15-dioxatetracyclo[6.5.2.0^{1,6}.0^{6,10}]pentadec-2-en-13-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]3(O[C@]22C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]12C([H])([H])O3)C1=C([H])OC([H])=C1[H]

InChI Identifier

InChI=1S/C20H26O4/c1-13-5-4-7-20-17(3)11-19(24-20,15-6-8-22-10-15)23-12-18(13,20)16(21)9-14(17)2/h5-6,8,10,14,16,21H,4,7,9,11-12H2,1-3H3/t14-,16-,17+,18+,19+,20+/m0/s1

InChI Key

UQXIOGAOBOQKTA-ZABSUHAISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Scapania parva	JEOL database	Guo, D.-X., et al, Org. Lett. 12, 4404 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Ketal
Oxepane
Meta-dioxane
Cyclic alcohol
Heteroaromatic compound
Furan
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
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	3.19	ALOGPS
logP	3.04	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.47	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.1 m³·mol⁻¹	ChemAxon
Polarizability	35.92 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101444204

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Guo, D.-X., et al. (2010). Guo, D.-X., et al, Org. Lett. 12, 4404 (2010). Org. Lett..

Showing NP-Card for scaparvin C (NP0040064)

MOL for NP0040064 (scaparvin C)

3D MOL for NP0040064 (scaparvin C)

3D SDF for NP0040064 (scaparvin C)

3D-SDF for NP0040064 (scaparvin C)

PDB for NP0040064 (scaparvin C)

3D PDB for NP0040064 (scaparvin C)

SMILES for NP0040064 (scaparvin C)

INCHI for NP0040064 (scaparvin C)

Structure for NP0040064 (scaparvin C)

3D Structure for NP0040064 (scaparvin C)