NP-MRD: Showing NP-Card for 2,6,15-trihydroxy-17-[1-hydroxy-1-(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 (NP0224754)

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Record Information

Version

2.0

Created at

2022-09-06 03:15:59 UTC

Updated at

2022-09-06 03:15:59 UTC

NP-MRD ID

NP0224754

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6,15-trihydroxy-17-[1-hydroxy-1-(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

2,6,15-Trihydroxy-17-[1-hydroxy-1-(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 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. 2,6,15-trihydroxy-17-[1-hydroxy-1-(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. 2,6,15-Trihydroxy-17-[1-hydroxy-1-(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 an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241502272D          

 40 46  0  0  0  0            999 V2000
    6.1982    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229    0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7217    3.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688    2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    1.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -0.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -2.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    2.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    0.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    0.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END


  Mrv1533004241502272D          

 40 46  0  0  0  0            999 V2000
    6.1982    0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5229    0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    1.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3437    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7217    3.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688    2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4785    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    1.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009   -0.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1167    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340   -0.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -2.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    0.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5842    2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    2.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    0.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    0.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  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
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 38  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224754

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)C1CC(C)C(=O)O1)C1C2C1(C)CCC13OC2(O)C(=O)C1CCC1C(C)(C)OC2C(O)C(=O)OC12C3O

> <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

> <INCHI_KEY>
LLEMQBRGGMFRMI-UHFFFAOYSA-N

> <FORMULA>
C29H40O11

> <MOLECULAR_WEIGHT>
564.628

> <EXACT_MASS>
564.257062108

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.6863887803831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,15-trihydroxy-17-[1-hydroxy-1-(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

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.0376240863333321

> <ALOGPS_LOGS>
-2.68

> <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

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,15-trihydroxy-17-[1-hydroxy-1-(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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      11.570   0.816   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.309   1.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.445   3.234   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.185   4.119   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.842   3.884   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.137   5.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.666   5.581   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.414   6.927   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.315   4.185   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.827   3.889   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.188   3.136   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.913   1.051   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.028  -0.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.379   1.187   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.689   2.696   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.818   1.698   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.778   0.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.737  -0.943   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.223  -1.068   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.353  -1.650   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.642  -2.492   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.217  -2.950   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.676  -4.420   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.588  -2.537   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.100  -2.967   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.651  -2.244   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.155  -0.677   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.352  -0.019   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.737  -1.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.885   0.125   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.454   1.541   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.073   1.913   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.784   3.342   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.091   4.717   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.277   3.079   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.421   4.109   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.383   1.567   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.146   0.624   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.623   0.238   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.407   1.563   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   14                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   12   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24   39                                             
CONECT   19   18   20                                                       
CONECT   20   19   13   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   27   32   39                                             
CONECT   39   38   18   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₁₁

Average Mass

564.6280 Da

Monoisotopic Mass

564.25706 Da

IUPAC Name

2,6,15-trihydroxy-17-[1-hydroxy-1-(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

Traditional Name

2,6,15-trihydroxy-17-[1-hydroxy-1-(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

CAS Registry Number

Not Available

SMILES

CC(C(O)C1CC(C)C(=O)O1)C1C2C1(C)CCC13OC2(O)C(=O)C1CCC1C(C)(C)OC2C(O)C(=O)OC12C3O

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

InChI Key

LLEMQBRGGMFRMI-UHFFFAOYSA-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	0.75	ALOGPS
logP	1.04	ChemAxon
logS	-2.7	ALOGPS
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	57.69 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

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

56666136

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,6,15-trihydroxy-17-[1-hydroxy-1-(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 (NP0224754)

MOL for NP0224754 (2,6,15-trihydroxy-17-[1-hydroxy-1-(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 NP0224754 (2,6,15-trihydroxy-17-[1-hydroxy-1-(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 NP0224754 (2,6,15-trihydroxy-17-[1-hydroxy-1-(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 NP0224754 (2,6,15-trihydroxy-17-[1-hydroxy-1-(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 NP0224754 (2,6,15-trihydroxy-17-[1-hydroxy-1-(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 NP0224754 (2,6,15-trihydroxy-17-[1-hydroxy-1-(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 NP0224754 (2,6,15-trihydroxy-17-[1-hydroxy-1-(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 NP0224754 (2,6,15-trihydroxy-17-[1-hydroxy-1-(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 NP0224754 (2,6,15-trihydroxy-17-[1-hydroxy-1-(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 NP0224754 (2,6,15-trihydroxy-17-[1-hydroxy-1-(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)