NP-MRD: Showing NP-Card for (1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione (NP0315444)

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Record Information

Version

2.0

Created at

2022-09-11 14:04:53 UTC

Updated at

2022-09-11 14:04:53 UTC

NP-MRD ID

NP0315444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione

Description

2Beta-Hydroxyarisanlactone C belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione is found in Schisandra arisanensis. Based on a literature review very few articles have been published on 2Beta-Hydroxyarisanlactone C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216042D          

 40 46  0  0  1  0            999 V2000
    6.5891    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.2235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5791   -0.4938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1616   -1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041   -0.4996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8937    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6765   -0.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3473    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707   -0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3347   -1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843   -1.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466    0.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6351    0.6468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9819    1.2181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5090    1.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    0.4003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1303   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -0.1782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0823   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -0.1058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6266   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4356   -2.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -1.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6757    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9481    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3075    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    2.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 12  2  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
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 35 36  1  6  0  0  0
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 37 38  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  1  0  0  0
 14 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

     RDKit          3D

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    6.9054   -0.7243   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -0.9678    0.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112216042D          

 40 46  0  0  1  0            999 V2000
    6.5891    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1716    0.2235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9391   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -0.1782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0823   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -0.1058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3219   -0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -0.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6266   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1692   -1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -2.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -1.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2875   -1.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.4475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2133    0.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1748    1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    1.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3075    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    2.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 12  2  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  1  0  0  0
 14 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0315444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@H](O)[C@@H]1C[C@@H](C)C(=O)O1)[C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@H]1C(C)(C)O[C@@H]2[C@@H](O)C(=O)O[C@]12[C@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O11/c1-11-10-14(37-22(11)33)17(30)12(2)16-19-26(16,5)8-9-27-13(20(32)29(19,36)40-27)6-7-15-25(3,4)38-21-18(31)23(34)39-28(15,21)24(27)35/h11-19,21,24,30-31,35-36H,6-10H2,1-5H3/t11-,12+,13+,14+,15+,16-,17+,18-,19+,21-,24+,26-,27-,28-,29+/m1/s1

> <INCHI_KEY>
LLEMQBRGGMFRMI-PMAKBTIZSA-N

> <FORMULA>
C29H40O11

> <MOLECULAR_WEIGHT>
564.628

> <EXACT_MASS>
564.257062108

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.59709480895543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,6R,7R,10S,13R,15S,16S,17R,18R)-2,6,15-trihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

> <JCHEM_LOGP>
1.0376240863333321

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.613118057350398

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.089024321772513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.267326356845347

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
133.63060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,6R,7R,10S,13R,15S,16S,17R,18R)-2,6,15-trihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      12.300   1.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.520   0.417   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.281  -0.922   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.502  -2.250   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.821  -0.933   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.735   0.307   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.196  -0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.448   0.717   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.185  -1.719   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.425  -2.633   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.717  -2.185   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.980   0.428   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.652   1.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.433   2.274   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.417   3.458   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.366   1.358   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.137   0.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.843  -0.768   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.353  -1.304   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.641  -0.333   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.487  -1.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864  -0.197   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.334  -1.664   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.246  -0.168   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.036  -1.605   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.183  -2.892   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.680  -4.350   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.727  -2.397   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.537  -3.277   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.769  -0.835   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.398   0.199   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.200   1.610   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.261   2.096   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.567   3.106   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.708   1.366   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.193   2.828   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.636   3.271   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.853   2.361   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.174   3.266   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.225   4.805   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5                                                       
CONECT   12    2   13   20                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   16   39                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22   38                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   13   12   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   30   35                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   24   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   24   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   17   39                                                  
CONECT   39   38   14   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Value	Source
2b-Hydroxyarisanlactone C	Generator
2Β-hydroxyarisanlactone C	Generator

Chemical Formula

C₂₉H₄₀O₁₁

Average Mass

564.6280 Da

Monoisotopic Mass

564.25706 Da

IUPAC Name

(1R,2S,3S,6R,7R,10S,13R,15S,16S,17R,18R)-2,6,15-trihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0^{1,13}.0^{3,7}.0^{3,10}.0^{16,18}]henicosane-5,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]([C@H](O)[C@@H]1C[C@@H](C)C(=O)O1)[C@@H]1[C@H]2[C@]1(C)CC[C@@]13O[C@]2(O)C(=O)[C@@H]1CC[C@H]1C(C)(C)O[C@@H]2[C@@H](O)C(=O)O[C@]12[C@H]3O

InChI Identifier

InChI=1S/C29H40O11/c1-11-10-14(37-22(11)33)17(30)12(2)16-19-26(16,5)8-9-27-13(20(32)29(19,36)40-27)6-7-15-25(3,4)38-21-18(31)23(34)39-28(15,21)24(27)35/h11-19,21,24,30-31,35-36H,6-10H2,1-5H3/t11-,12+,13+,14+,15+,16-,17+,18-,19+,21-,24+,26-,27-,28-,29+/m1/s1

InChI Key

LLEMQBRGGMFRMI-PMAKBTIZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Schisandra arisanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Oxepane
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Ketone
Lactone
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.04	ChemAxon
pKa (Strongest Acidic)	10.09	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.63 m³·mol⁻¹	ChemAxon
Polarizability	57.6 Å³	ChemAxon
Number of Rings	7	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

25036298

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46872939

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione (NP0315444)

MOL for NP0315444 ((1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione)

3D MOL for NP0315444 ((1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione)

3D SDF for NP0315444 ((1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione)

3D-SDF for NP0315444 ((1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione)

PDB for NP0315444 ((1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione)

3D PDB for NP0315444 ((1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione)

SMILES for NP0315444 ((1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione)

INCHI for NP0315444 ((1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione)

Structure for NP0315444 ((1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione)

3D Structure for NP0315444 ((1r,2s,3s,6r,7r,10s,13r,15s,16s,17r,18r)-2,6,15-trihydroxy-17-[(1s,2s)-1-hydroxy-1-[(2s,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosane-5,14-dione)