NP-MRD: Showing NP-Card for 2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate (NP0197994)

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Record Information

Version

2.0

Created at

2022-09-04 16:21:45 UTC

Updated at

2022-09-04 16:21:45 UTC

NP-MRD ID

NP0197994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate

Description

2-{2,15-Dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]Henicosan-17-yl}-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propyl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate is found in Schisandra arisanensis. 2-{2,15-Dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]Henicosan-17-yl}-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251506142D          

 42 48  0  0  0  0            999 V2000
    5.5957    1.7328    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
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    6.3437    2.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7671    1.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1254   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7475   -0.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8484   -2.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -0.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -2.2350    0.0000 C   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
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  1  2  1  0  0  0  0
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 40 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004251506142D          

 42 48  0  0  0  0            999 V2000
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    5.0606   -2.2350    0.0000 C   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
    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(OC(C)=O)C1OC(=O)C(C)=C1)C1C2C1(C)CCC13OC2(O)C(=O)C1CCC1C(C)(C)OC2CC(=O)OC12C3O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h11,14,16-19,21-23,26,36-37H,7-10,12H2,1-6H3

> <INCHI_KEY>
HDIWNHSQZDRDDE-UHFFFAOYSA-N

> <FORMULA>
C31H40O11

> <MOLECULAR_WEIGHT>
588.65

> <EXACT_MASS>
588.257062108

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.330118127229866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propyl acetate

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.4335364513333344

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.164147185337118

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.098823899497383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.772825389900519

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
142.16580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      10.445   3.234   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      11.570   0.816   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.966   1.465   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.102   2.999   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.842   3.884   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.499   3.649   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.434  -0.718   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.595  -1.730   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.992  -3.147   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.784  -4.468   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.458  -3.011   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.113  -1.510   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.446  -4.172   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.913   1.051   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.028  -0.209   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.379   1.187   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.689   2.696   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.818   1.698   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.778   0.549   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.737  -0.943   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.223  -1.068   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.353  -1.650   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.642  -2.492   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.217  -2.950   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.676  -4.420   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.588  -2.537   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.100  -2.967   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.651  -2.244   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.155  -0.677   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.352  -0.019   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.737  -1.510   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.885   0.125   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.454   1.541   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.073   1.913   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.784   3.342   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.277   3.079   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.421   4.109   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.383   1.567   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.146   0.624   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.623   0.238   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.407   1.563   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12                                                            
CONECT   15    2   16   17                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   15   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27   41                                             
CONECT   22   21   23                                                       
CONECT   23   22   16   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   30   35   41                                             
CONECT   41   40   21   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Value	Source
2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0,.0,.0,.0,]henicosan-17-yl}-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propyl acetic acid	Generator
2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propyl acetic acid	Generator

Chemical Formula

C₃₁H₄₀O₁₁

Average Mass

588.6500 Da

Monoisotopic Mass

588.25706 Da

IUPAC Name

2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)propyl acetate

Traditional Name

2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl acetate

CAS Registry Number

Not Available

SMILES

CC(C(OC(C)=O)C1OC(=O)C(C)=C1)C1C2C1(C)CCC13OC2(O)C(=O)C1CCC1C(C)(C)OC2CC(=O)OC12C3O

InChI Identifier

InChI=1S/C31H40O11/c1-13-11-17(39-25(13)35)22(38-15(3)32)14(2)21-23-28(21,6)9-10-29-16(24(34)31(23,37)42-29)7-8-18-27(4,5)40-19-12-20(33)41-30(18,19)26(29)36/h11,14,16-19,21-23,26,36-37H,7-10,12H2,1-6H3

InChI Key

HDIWNHSQZDRDDE-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Furofuran
Oxepane
2-furanone
3-furanone
Gamma butyrolactone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
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	1.93	ALOGPS
logP	2.43	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.1	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.17 m³·mol⁻¹	ChemAxon
Polarizability	60.33 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

73307301

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate (NP0197994)

MOL for NP0197994 (2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate)

3D MOL for NP0197994 (2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate)

3D SDF for NP0197994 (2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate)

3D-SDF for NP0197994 (2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate)

PDB for NP0197994 (2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate)

3D PDB for NP0197994 (2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate)

SMILES for NP0197994 (2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate)

INCHI for NP0197994 (2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate)

Structure for NP0197994 (2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate)

3D Structure for NP0197994 (2-{2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.0¹,¹³.0³,⁷.0³,¹⁰.0¹⁶,¹⁸]henicosan-17-yl}-1-(4-methyl-5-oxo-2h-furan-2-yl)propyl acetate)