NP-MRD: Showing NP-Card for (3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate (NP0209781)

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Record Information

Version

2.0

Created at

2022-09-05 07:19:56 UTC

Updated at

2022-09-05 07:19:56 UTC

NP-MRD ID

NP0209781

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate

Description

(3R,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aS,9aS)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-octahydro-2H-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-octahydro-1H-inden-4-yl (2R)-2-hydroxy-3-methylbutanoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate is found in Leplaea cedrata. Based on a literature review very few articles have been published on (3R,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aS,9aS)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-octahydro-2H-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-octahydro-1H-inden-4-yl (2R)-2-hydroxy-3-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209192D          

 48 52  0  0  1  0            999 V2000
    0.1688   -4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2578   -3.0669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 47 48  1  6  0  0  0
M  END

     RDKit          3D

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 34 77  1  0
 33 74  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 31 72  1  6
 32 73  1  0
 27 71  1  1
 23 69  1  6
 25 70  1  0
  3 51  1  6
  1 49  1  0
  1 50  1  0
 48 90  1  0
 44 88  1  0
 44 89  1  0
 38 84  1  1
 43 87  1  0
 41 86  1  0
 40 85  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
  5 52  1  0
  5 53  1  0
  5 54  1  0
 22 68  1  1
 21 66  1  0
 21 67  1  0
 17 64  1  0
 17 65  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 11 59  1  0
 11 60  1  0
  6 55  1  1
  9 56  1  0
  9 57  1  0
  9 58  1  0
M  END


  Mrv1652309052209192D          

 48 52  0  0  1  0            999 V2000
    0.1688   -4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -3.1492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5977   -3.5617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0366   -4.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -3.0669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0984   -2.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197   -1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -0.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -3.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -4.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165   -4.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -4.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -4.9198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7901   -5.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -5.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -6.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6491   -5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -5.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5730   -4.3864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8832   -2.3242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5977   -1.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -0.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688   -1.9117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1688   -1.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602   -1.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    0.1508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1688    0.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -2.3242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6319   -1.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -2.0693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5853   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    0.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853   -4.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457   -3.1492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6319   -3.9697    0.0000 O   0  0  0  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  6  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  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  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 15 22  1  0  0  0  0
  4 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  2 47  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0209781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@@H](C(=C)[C@@]2(O)C(=O)C[C@@H](C3=COC=C3)[C@]12C)[C@]1(C)[C@@H]2CC(=O)OC[C@@]2(C)OC(=O)C[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O14/c1-16(2)27(40)30(41)47-29-28(45-15-35)26(17(3)34(42)22(37)10-20(33(29,34)7)19-8-9-43-13-19)32(6)21-11-24(38)44-14-31(21,5)48-25(39)12-23(32)46-18(4)36/h8-9,13,15-16,20-21,23,26-29,40,42H,3,10-12,14H2,1-2,4-7H3/t20-,21+,23-,26+,27+,28+,29-,31+,32+,33+,34+/m0/s1

> <INCHI_KEY>
HELNZVBYWRVMNN-DXRWOZFTSA-N

> <FORMULA>
C34H42O14

> <MOLECULAR_WEIGHT>
674.696

> <EXACT_MASS>
674.257456032

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.50158994525107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aS,9aS)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-octahydro-2H-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-octahydro-1H-inden-4-yl (2R)-2-hydroxy-3-methylbutanoate

> <JCHEM_LOGP>
1.4829614160000006

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.636741492002521

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.949675381274918

> <JCHEM_PKA_STRONGEST_BASIC>
-2.877482757035335

> <JCHEM_POLAR_SURFACE_AREA>
202.17

> <JCHEM_REFRACTIVITY>
159.61540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aS,9aS)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2H-inden-4-yl (2R)-2-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.315  -8.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.315  -6.649   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.649  -5.879   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.982  -6.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.935  -7.777   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.215  -5.725   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.917  -4.214   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.077  -3.201   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.534  -3.698   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.779  -1.690   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.705  -6.112   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.331  -7.519   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.871  -7.565   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.622  -8.886   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.111  -9.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.208 -10.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.836 -10.699   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.386 -11.218   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.212 -10.223   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.238 -10.742   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.487  -8.707   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.936  -8.188   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.649  -4.339   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.982  -3.569   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.982  -2.029   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.649  -1.259   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.315  -3.569   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.315  -2.029   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.019  -1.259   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.352  -2.029   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.019   0.281   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.315   1.051   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.352   1.051   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.352   2.591   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.686   0.281   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.019  -4.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.180  -2.807   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.483  -3.863   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.959  -2.398   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.424  -1.922   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.424  -0.382   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.959   0.094   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.054  -1.152   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.388  -5.109   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.483  -6.354   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.959  -7.819   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.019  -5.879   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.180  -7.410   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6   22                                             
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   15    4                                                  
CONECT   23    3   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   27   37   38   47                                             
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39                                                       
CONECT   44   38   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    2   36   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
(3R,3AR,4R,5R,6R,7as)-6-[(4S,5R,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-octahydro-2H-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-octahydro-1H-inden-4-yl (2R)-2-hydroxy-3-methylbutanoic acid	Generator

Chemical Formula

C₃₄H₄₂O₁₄

Average Mass

674.6960 Da

Monoisotopic Mass

674.25746 Da

IUPAC Name

Traditional Name

(3R,3aR,4R,5R,6R,7aS)-6-[(4S,5R,5aS,9aS)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2H-inden-4-yl (2R)-2-hydroxy-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@@H](C(=C)[C@@]2(O)C(=O)C[C@@H](C3=COC=C3)[C@]12C)[C@]1(C)[C@@H]2CC(=O)OC[C@@]2(C)OC(=O)C[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C34H42O14/c1-16(2)27(40)30(41)47-29-28(45-15-35)26(17(3)34(42)22(37)10-20(33(29,34)7)19-8-9-43-13-19)32(6)21-11-24(38)44-14-31(21,5)48-25(39)12-23(32)46-18(4)36/h8-9,13,15-16,20-21,23,26-29,40,42H,3,10-12,14H2,1-2,4-7H3/t20-,21+,23-,26+,27+,28+,29-,31+,32+,33+,34+/m0/s1

InChI Key

HELNZVBYWRVMNN-DXRWOZFTSA-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
Leplaea cedrata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Pentacarboxylic acid or derivatives
Caprolactone
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxepane
Fatty acyl
Oxane
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Lactone
Ketone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
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	1.48	ChemAxon
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	202.17 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.62 m³·mol⁻¹	ChemAxon
Polarizability	66.5 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

163188908

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate (NP0209781)

MOL for NP0209781 ((3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate)

3D MOL for NP0209781 ((3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate)

3D SDF for NP0209781 ((3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate)

3D-SDF for NP0209781 ((3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate)

PDB for NP0209781 ((3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate)

3D PDB for NP0209781 ((3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate)

SMILES for NP0209781 ((3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate)

INCHI for NP0209781 ((3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate)

Structure for NP0209781 ((3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate)

3D Structure for NP0209781 ((3s,3ar,4r,5r,6r,7as)-6-[(4s,5r,5as,9as)-4-(acetyloxy)-5,9a-dimethyl-2,7-dioxo-tetrahydro-3h-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-tetrahydro-2h-inden-4-yl (2r)-2-hydroxy-3-methylbutanoate)