NP-MRD: Showing NP-Card for methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate (NP0286934)

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Record Information

Version

2.0

Created at

2022-09-09 15:45:02 UTC

Updated at

2022-09-09 15:45:03 UTC

NP-MRD ID

NP0286934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate

Description

Methyl 2-{4-[2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-3-yl}acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate is found in Nymania capensis. Methyl 2-{4-[2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-3-yl}acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520332D          

 41 45  0  0  0  0            999 V2000
    0.1194    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    3.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1648    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    5.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    2.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    0.9237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6414   -0.9561    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
  2  3  1  0  0  0  0
  3  4  2  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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
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 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 28 34  1  0  0  0  0
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 34 35  1  0  0  0  0
 17 35  1  0  0  0  0
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 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
M  END

     RDKit          3D

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    2.2891    1.2277   -2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461    1.1616   -2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2224    0.8256    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    2.2530    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 42  1  0
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M  END


  Mrv1533004231520332D          

 41 45  0  0  0  0            999 V2000
    0.1194    3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    2.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1648    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6381    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    5.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    3.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0078    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9977    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619   -0.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932    0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414   -0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -2.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.9973    0.0000 C   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  2  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
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 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
 28 34  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C(C)(C)OC(=O)C=CC1(C)C1C(OC(C)=O)C(OC(C)=O)C2(C)C(CC3OC23C1=C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O10/c1-16-25(29(6)11-9-23(34)41-28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-22-31(16,30)40-22/h9-12,15,20-22,25-27H,1,13-14H2,2-8H3

> <INCHI_KEY>
MSSOWMKHNCZKHQ-UHFFFAOYSA-N

> <FORMULA>
C31H38O10

> <MOLECULAR_WEIGHT>
570.635

> <EXACT_MASS>
570.246497424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.41747826483359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{4-[2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-3-yl}acetate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
2.884092490666669

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8598600155855936

> <JCHEM_POLAR_SURFACE_AREA>
130.87

> <JCHEM_REFRACTIVITY>
143.52429999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{4-[2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       0.223   6.067   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.198   4.875   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.718   5.123   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.263   6.564   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.739   3.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.477   5.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.041   6.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.518   7.193   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.062   7.880   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.924   7.799   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.461   7.895   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.221   9.352   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.495   6.753   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.246   5.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.903   4.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.481   4.664   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.291   3.067   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.208   1.830   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.099   1.724   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.940   1.050   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.582   0.995   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.331  -0.563   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.596   0.417   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.209  -0.338   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.922  -0.870   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.947   0.752   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.531  -1.785   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.066   0.241   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.814  -1.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.173  -1.014   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.704  -0.552   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.689   0.988   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.994   2.497   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.148   1.478   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.761   2.891   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.234   3.731   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.664  -2.473   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.133  -2.935   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.148  -4.475   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.688  -4.965   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.771  -3.728   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    6   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18   35                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   30   34                                             
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   34                                                       
CONECT   34   33   28   32   35                                             
CONECT   35   34   17   36                                                  
CONECT   36   35                                                            
CONECT   37   30   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-{4-[2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-3-yl}acetic acid	Generator

Chemical Formula

C₃₁H₃₈O₁₀

Average Mass

570.6350 Da

Monoisotopic Mass

570.24650 Da

IUPAC Name

methyl 2-{4-[2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-3-yl}acetate

Traditional Name

methyl 2-{4-[2,3-bis(acetyloxy)--(furan-3-yl)-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl]-2,2,4-trimethyl-7-oxo-3H-oxepin-3-yl}acetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C(C)(C)OC(=O)C=CC1(C)C1C(OC(C)=O)C(OC(C)=O)C2(C)C(CC3OC23C1=C)C1=COC=C1

InChI Identifier

InChI=1S/C31H38O10/c1-16-25(29(6)11-9-23(34)41-28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-22-31(16,30)40-22/h9-12,15,20-22,25-27H,1,13-14H2,2-8H3

InChI Key

MSSOWMKHNCZKHQ-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
Nymania capensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Oxane
Furan
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Lactone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.61	ALOGPS
logP	2.88	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	130.87 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	143.52 m³·mol⁻¹	ChemAxon
Polarizability	58.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate (NP0286934)

MOL for NP0286934 (methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate)

3D MOL for NP0286934 (methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate)

3D SDF for NP0286934 (methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate)

3D-SDF for NP0286934 (methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate)

PDB for NP0286934 (methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate)

3D PDB for NP0286934 (methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate)

SMILES for NP0286934 (methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate)

INCHI for NP0286934 (methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate)

Structure for NP0286934 (methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate)

3D Structure for NP0286934 (methyl 2-{4-[4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,2,4-trimethyl-7-oxo-3h-oxepin-3-yl}acetate)