NP-MRD: Showing NP-Card for (1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate (NP0296479)

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Record Information

Version

2.0

Created at

2022-09-10 06:04:41 UTC

Updated at

2022-09-10 06:04:42 UTC

NP-MRD ID

NP0296479

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate

Description

Perforin A 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. (1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate is found in Harrisonia perforata. (1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate was first documented in 2013 (PMID: 23490420). Based on a literature review a small amount of articles have been published on Perforin A (PMID: 28757431) (PMID: 25231180).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102208042D          

 48 53  0  0  1  0            999 V2000
    3.4518    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    3.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    2.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    1.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8784    0.6986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3309    0.0815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2508   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.7013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0442   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3999   -0.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9571    1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0961    3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    2.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
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 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
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 21 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
  6 53  1  6
 41 81  1  0
 39 80  1  0
 38 79  1  0
M  END


  Mrv1652309102208042D          

 48 53  0  0  1  0            999 V2000
    3.4518    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    3.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    2.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    1.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8784    0.6986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3309    0.0815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2508   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.7013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0442   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9204   -1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7575   -2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -0.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6607   -1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -3.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -2.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -0.2496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7219   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -0.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    0.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.5331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3681    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7835   -0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.3702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1670   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537    1.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    3.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    1.0297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0012    1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    1.6469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5486    2.4296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    3.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043    2.8812    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 14  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  6  0  0  0
  7 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  2  0  0  0  0
 36 42  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0296479

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]23[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@](C)(C=CC(=O)OC3(C)C)[C@@H]12)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O14/c1-15(35)42-21-23-30(5,6)47-20(39)10-12-31(23,7)24-22(43-16(2)36)27(45-18(4)38)33(9)25(19-11-13-41-14-19)46-29(40)28-34(33,48-28)32(24,8)26(21)44-17(3)37/h10-14,21-28H,1-9H3/t21-,22+,23+,24-,25+,26-,27+,28-,31+,32+,33-,34+/m1/s1

> <INCHI_KEY>
MFTJTVBEGOKYTQ-MXXWFRDUSA-N

> <FORMULA>
C34H40O14

> <MOLECULAR_WEIGHT>
672.68

> <EXACT_MASS>
672.241805968

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.63810225476035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,7R,8R,9R,10S,11R,12R,18S,19R,20S)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-9-yl acetate

> <JCHEM_LOGP>
1.8221852669999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872598436613154

> <JCHEM_POLAR_SURFACE_AREA>
183.47

> <JCHEM_REFRACTIVITY>
157.67739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,7R,8R,9R,10S,11R,12R,18S,19R,20S)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.443   6.530   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.967   5.738   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.458   6.047   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.908   3.917   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.886   2.765   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.373   1.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.351   0.152   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.201  -1.381   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.838  -1.309   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.816  -2.461   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.757  -4.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.451  -3.686   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.281  -5.074   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.346  -1.618   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.833  -3.079   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.811  -4.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.298  -5.692   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.303  -3.922   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.368  -0.466   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.814  -0.996   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.975  -2.288   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.887  -2.101   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.130  -0.197   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.326   1.331   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.787   1.818   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.253   2.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.720   2.287   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.882   0.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.287   2.416   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.842   0.461   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.329  -1.000   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.820  -0.691   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.312  -0.382   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.710  -1.534   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.175   1.079   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.847   2.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.360   3.692   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.256   4.945   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.342   6.184   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.119   5.697   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.108   4.157   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.356   1.922   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.869   3.383   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.378   3.074   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.891   4.535   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.913   5.687   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.426   7.148   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.421   5.378   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8    9   30                                             
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   28                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   19    6   29                                             
CONECT   29   28                                                            
CONECT   30    7   31   32   42                                             
CONECT   31   30   32                                                       
CONECT   32   31   30   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   36   30   43   44                                             
CONECT   43   42                                                            
CONECT   44   42    5   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀O₁₄

Average Mass

672.6800 Da

Monoisotopic Mass

672.24181 Da

IUPAC Name

(1S,2S,4S,7R,8R,9R,10S,11R,12R,18S,19R,20S)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-9-yl acetate

Traditional Name

(1S,2S,4S,7R,8R,9R,10S,11R,12R,18S,19R,20S)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-9-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]23[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@](C)(C=CC(=O)OC3(C)C)[C@@H]12)C1=COC=C1

InChI Identifier

InChI=1S/C34H40O14/c1-15(35)42-21-23-30(5,6)47-20(39)10-12-31(23,7)24-22(43-16(2)36)27(45-18(4)38)33(9)25(19-11-13-41-14-19)46-29(40)28-34(33,48-28)32(24,8)26(21)44-17(3)37/h10-14,21-28H,1-9H3/t21-,22+,23+,24-,25+,26-,27+,28-,31+,32+,33-,34+/m1/s1

InChI Key

MFTJTVBEGOKYTQ-MXXWFRDUSA-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
Harrisonia perforata	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
Hexacarboxylic acid or derivatives
Naphthopyran
Naphthalene
Delta_valerolactone
Dioxepane
Delta valerolactone
1,4-dioxepane
Pyran
Oxane
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Furan
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
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	1.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	183.47 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.68 m³·mol⁻¹	ChemAxon
Polarizability	65.64 Å³	ChemAxon
Number of Rings	6	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

C00038126

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

101689980

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Spicer BA, Conroy PJ, Law RHP, Voskoboinik I, Whisstock JC: Perforin-A key (shaped) weapon in the immunological arsenal. Semin Cell Dev Biol. 2017 Dec;72:117-123. doi: 10.1016/j.semcdb.2017.07.033. Epub 2017 Jul 27. [PubMed:28757431 ]
Daien CI, Gailhac S, Audo R, Mura T, Hahne M, Combe B, Morel J: High levels of natural killer cells are associated with response to tocilizumab in patients with severe rheumatoid arthritis. Rheumatology (Oxford). 2015 Apr;54(4):601-8. doi: 10.1093/rheumatology/keu363. Epub 2014 Sep 16. [PubMed:25231180 ]
Al Omar S, Flanagan BF, Almehmadi M, Christmas SE: The effects of IL-17 upon human natural killer cells. Cytokine. 2013 Apr;62(1):123-30. doi: 10.1016/j.cyto.2013.02.005. Epub 2013 Mar 13. [PubMed:23490420 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate (NP0296479)

MOL for NP0296479 ((1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate)

3D MOL for NP0296479 ((1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate)

3D SDF for NP0296479 ((1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate)

3D-SDF for NP0296479 ((1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate)

PDB for NP0296479 ((1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate)

3D PDB for NP0296479 ((1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate)

SMILES for NP0296479 ((1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate)

INCHI for NP0296479 ((1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate)

Structure for NP0296479 ((1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate)

3D Structure for NP0296479 ((1s,2s,4s,7s,8r,9r,10s,11r,12r,18s,19r,20s)-10,19,20-tris(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-en-9-yl acetate)