NP-MRD: Showing NP-Card for (1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate (NP0249911)

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Record Information

Version

2.0

Created at

2022-09-07 12:36:12 UTC

Updated at

2022-09-07 12:36:12 UTC

NP-MRD ID

NP0249911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate

Description

(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-4-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate is found in Turraea pubescens. Based on a literature review very few articles have been published on (R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-4-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl (2R)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214362D          

 45 49  0  0  1  0            999 V2000
    1.5231    2.2114    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
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    3.1623    2.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3599    2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072214362D          

 45 49  0  0  1  0            999 V2000
    1.5231    2.2114    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
    2.8343    1.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1623    2.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8508    1.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    4.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    4.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.9993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5319    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    3.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    4.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9015    3.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687    3.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.9806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1454    1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    1.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4893   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4724   -1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5977   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.5430    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302   -2.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.9973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6594   -2.0055    0.0000 O   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  1  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  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  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  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  2  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
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
  2 45  1  0  0  0  0
 43 45  1  0  0  0  0
 32 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C(=C)[C@@]23O[C@@H]2C[C@@H](C2=CC(=O)O[C@H]2O)[C@]13C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O11/c1-10-16(2)29(39)44-28-27(42-18(4)35)26(32(7)12-11-22(36)31(5,6)21(32)15-24(37)41-9)17(3)34-23(45-34)14-20(33(28,34)8)19-13-25(38)43-30(19)40/h11-13,16,20-21,23,26-28,30,40H,3,10,14-15H2,1-2,4-9H3/t16-,20+,21+,23-,26-,27-,28+,30-,32+,33-,34-/m1/s1

> <INCHI_KEY>
PYCKPNAFYRNXSN-XNWZFBHHSA-N

> <FORMULA>
C34H44O11

> <MOLECULAR_WEIGHT>
628.715

> <EXACT_MASS>
628.288362237

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.81379193646298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-4-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl (2R)-2-methylbutanoate

> <JCHEM_LOGP>
3.9010909269999994

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.783083121064577

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.925414231686051

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202133721535737

> <JCHEM_POLAR_SURFACE_AREA>
155.03000000000003

> <JCHEM_REFRACTIVITY>
159.1062

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-4-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-2-yl (2R)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.843   4.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.761   2.891   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.291   3.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.903   4.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.188   3.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.405   4.838   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.966   6.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.025   7.432   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.585   8.908   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.522   7.075   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.615   8.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.052   7.251   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.962   5.599   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.460   5.241   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.518   6.359   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.079   7.835   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      11.016   6.002   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.075   7.120   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.208   1.830   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.738   2.007   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.350   3.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.433   4.656   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.880   3.596   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.596   0.417   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.513  -0.819   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.043  -0.643   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.656   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.961  -1.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.348  -3.293   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.491  -1.704   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.408  -2.941   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.066   0.241   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.849  -1.085   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.173  -1.014   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.664  -2.473   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.133  -2.935   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.148  -4.475   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.403  -5.367   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.688  -4.965   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.771  -3.728   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.231  -3.744   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.704  -0.552   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.689   0.988   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.994   2.497   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.148   1.478   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    6   13                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10    4   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19    3   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   24   33   34   45                                             
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   34   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   45                                                       
CONECT   45   44    2   43   32                                             
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
(R,1BR,2R,3R,4R,5AS,5BR)-3-(acetyloxy)--[(2R)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]-4-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₃₄H₄₄O₁₁

Average Mass

628.7150 Da

Monoisotopic Mass

628.28836 Da

IUPAC Name

Traditional Name

(R,1bR,2R,3R,4R,5aS,5bR)-3-(acetyloxy)--[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-4-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-2-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C(=C)[C@@]23O[C@@H]2C[C@@H](C2=CC(=O)O[C@H]2O)[C@]13C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1CC(=O)OC

InChI Identifier

InChI=1S/C34H44O11/c1-10-16(2)29(39)44-28-27(42-18(4)35)26(32(7)12-11-22(36)31(5,6)21(32)15-24(37)41-9)17(3)34-23(45-34)14-20(33(28,34)8)19-13-25(38)43-30(19)40/h11-13,16,20-21,23,26-28,30,40H,3,10,14-15H2,1-2,4-9H3/t16-,20+,21+,23-,26-,27-,28+,30-,32+,33-,34-/m1/s1

InChI Key

PYCKPNAFYRNXSN-XNWZFBHHSA-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
Turraea pubescens	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
Cyclohexenone
Fatty acid ester
2-furanone
Fatty acyl
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Hemiacetal
Cyclic ketone
Ketone
Lactone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
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	3.9	ChemAxon
pKa (Strongest Acidic)	6.93	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	155.03 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	159.11 m³·mol⁻¹	ChemAxon
Polarizability	63.81 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

163189865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate (NP0249911)

MOL for NP0249911 ((1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate)

3D MOL for NP0249911 ((1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate)

3D SDF for NP0249911 ((1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate)

3D-SDF for NP0249911 ((1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate)

PDB for NP0249911 ((1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate)

3D PDB for NP0249911 ((1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate)

SMILES for NP0249911 ((1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate)

INCHI for NP0249911 ((1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate)

Structure for NP0249911 ((1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate)

3D Structure for NP0249911 ((1ar,3r,3ar,4r,5r,6r,7as)-5-(acetyloxy)-3-[(2r)-2-hydroxy-5-oxo-2h-furan-3-yl]-6-[(1s,6r)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl (2r)-2-methylbutanoate)