NP-MRD: Showing NP-Card for Swietephragmin A (NP0074027)

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Record Information

Version

2.0

Created at

2022-04-28 19:13:36 UTC

Updated at

2022-04-28 19:13:36 UTC

NP-MRD ID

NP0074027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Swietephragmin A

Description

(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]Docos-8-en-22-yl (2E)-2-methylbut-2-enoate 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. Swietephragmin A is found in Swietenia mahogani and Swietenia mahogany. Based on a literature review very few articles have been published on (1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]Docos-8-en-22-yl (2E)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221132D          

 51 58  0  0  1  0            999 V2000
    1.0061   -1.0590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5413   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -1.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -1.2085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3403   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    0.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.6582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7368   -0.9962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2648   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -1.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5820   -2.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -1.6826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2914   -2.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
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 22 23  1  0  0  0  0
 14 23  1  1  0  0  0
 22 24  1  0  0  0  0
 13 24  1  1  0  0  0
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 25 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 18 36  1  0  0  0  0
 29 37  1  6  0  0  0
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 18 49  1  1  0  0  0
 17 50  1  1  0  0  0
  1 51  1  1  0  0  0
M  END

     RDKit          3D

 97104  0  0  0  0  0  0  0  0999 V2000
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 36 82  1  0
 34 81  1  0
 33 80  1  0
M  END


  Mrv1652304282221132D          

 51 58  0  0  1  0            999 V2000
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    1.5413   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -3.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -1.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1948   -1.2085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3403   -0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    0.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778    0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.6582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7368   -0.9962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2648   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -1.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8425   -2.0868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4091   -2.6931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4764   -2.4630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5820   -2.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965   -1.6826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8526   -0.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5478   -1.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -2.9634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8450   -2.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5257   -1.1996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0050   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891   -0.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044    0.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9129    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708   -2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -3.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934   -4.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116   -5.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986   -3.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271   -3.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803   -2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -3.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713   -4.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -4.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -4.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -1.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  1  0  0  0
 22 24  1  0  0  0  0
 13 24  1  1  0  0  0
 22 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0  0  0  0
 18 36  1  0  0  0  0
 29 37  1  6  0  0  0
 28 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 19 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 18 49  1  1  0  0  0
 17 50  1  1  0  0  0
  1 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0074027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@@]14CC[C@@]5(C)[C@@H](OC(=O)C=C5[C@]11O[C@@](O[C@@H]1[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)(O4)C(C)C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O13/c1-10-20(4)28(42)47-29-32(7)18-34(43)33(8,23(32)15-25(40)44-9)35-13-12-31(6)24(16-26(41)46-27(31)22-11-14-45-17-22)36(35)30(37(29,34)48-21(5)39)49-38(50-35,51-36)19(2)3/h10-11,14,16-17,19,23,27,29-30,43H,12-13,15,18H2,1-9H3/b20-10+/t23-,27-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-/m0/s1

> <INCHI_KEY>
HVBVLFPWEDYRDF-ILESXYEXSA-N

> <FORMULA>
C38H46O13

> <MOLECULAR_WEIGHT>
710.773

> <EXACT_MASS>
710.293841541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.13155427780646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-22-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.797095876333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.043166312834707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862748399414024

> <JCHEM_POLAR_SURFACE_AREA>
166.26

> <JCHEM_REFRACTIVITY>
174.56740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-22-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.878  -1.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.877  -3.149   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.361  -4.600   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.847  -4.879   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.366  -6.476   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -0.152  -3.707   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.364  -2.256   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.635  -1.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.274   0.413   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.586   1.219   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.758   0.220   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.171  -1.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.460  -3.095   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.109  -1.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.228  -0.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.580  -0.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.843  -2.396   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.173  -3.895   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.364  -5.027   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.623  -4.598   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.953  -4.744   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.233  -3.141   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.458  -1.472   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.889  -2.214   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.519  -3.211   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.038  -1.486   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.692  -4.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.011  -5.532   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.044  -3.779   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.448  -2.239   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.343  -0.806   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.906  -0.488   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.926  -1.642   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.395   0.972   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.904   1.279   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.780  -4.831   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.772  -3.994   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.628  -7.146   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.068  -7.935   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.102  -9.475   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.384  -7.136   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.734  -7.876   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.051  -7.077   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.350  -5.596   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.645  -6.584   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.480  -7.954   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.019  -7.917   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.742  -9.306   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.456  -3.098   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.937  -0.726   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.338  -0.275   0.000  0.00  0.00           C+0
CONECT    1    2    7   16   51                                             
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    2   14   20   24                                             
CONECT   14   13   15   17   23                                             
CONECT   15   14   16                                                       
CONECT   16   15    1                                                       
CONECT   17   14   18   30   50                                             
CONECT   18   17   19   36   49                                             
CONECT   19   18   20   28   45                                             
CONECT   20   19   13   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22   14                                                       
CONECT   24   22   13                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   19   29   38                                                  
CONECT   29   28   30   36   37                                             
CONECT   30   29   17   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   29   18                                                       
CONECT   37   29                                                            
CONECT   38   28   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   19   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   18                                                            
CONECT   50   17                                                            
CONECT   51    1                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Value	Source
(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-(Acetyloxy)-5-(furan-3-yl)-16-hydroxy-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-6,11,13,21-tetraoxaheptacyclo[10.8.1.1,.0,.0,.0,.0,]docos-8-en-22-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₆O₁₃

Average Mass

710.7730 Da

Monoisotopic Mass

710.29384 Da

IUPAC Name

Traditional Name

(1S,4R,5R,10R,12S,14S,15S,16R,18R,19S,20R,22S)-15-(acetyloxy)-5-(furan-3-yl)-16-hydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-22-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@@]2(C)C[C@@]3(O)[C@]1(C)[C@@]14CC[C@@]5(C)[C@@H](OC(=O)C=C5[C@]11O[C@@](O[C@@H]1[C@@]3(OC(C)=O)[C@H]2OC(=O)C(\C)=C\C)(O4)C(C)C)C1=COC=C1

InChI Identifier

InChI=1S/C38H46O13/c1-10-20(4)28(42)47-29-32(7)18-34(43)33(8,23(32)15-25(40)44-9)35-13-12-31(6)24(16-26(41)46-27(31)22-11-14-45-17-22)36(35)30(37(29,34)48-21(5)39)49-38(50-35,51-36)19(2)3/h10-11,14,16-17,19,23,27,29-30,43H,12-13,15,18H2,1-9H3/b20-10+/t23-,27-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-/m0/s1

InChI Key

HVBVLFPWEDYRDF-ILESXYEXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Swietenia mahagoni	Plant	KNApSAcK
Swietenia mahogany	Plant	KNApSAcK

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
Mexicanolide
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Carboxylic acid orthoester
Dihydropyranone
Fatty acid ester
Ortho ester
Meta-dioxane
Fatty acyl
Pyran
Meta-dioxolane
Cyclic alcohol
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Orthocarboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
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	3.88	ALOGPS
logP	4.8	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	166.26 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.57 m³·mol⁻¹	ChemAxon
Polarizability	72.13 Å³	ChemAxon
Number of Rings	8	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

162967987

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Swietephragmin A (NP0074027)

MOL for NP0074027 (Swietephragmin A)

3D MOL for NP0074027 (Swietephragmin A)

3D SDF for NP0074027 (Swietephragmin A)

3D-SDF for NP0074027 (Swietephragmin A)

PDB for NP0074027 (Swietephragmin A)

3D PDB for NP0074027 (Swietephragmin A)

SMILES for NP0074027 (Swietephragmin A)

INCHI for NP0074027 (Swietephragmin A)

Structure for NP0074027 (Swietephragmin A)

3D Structure for NP0074027 (Swietephragmin A)