NP-MRD: Showing NP-Card for Ixocarpalactone A (NP0024047)

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Record Information

Version

2.0

Created at

2021-06-19 16:20:23 UTC

Updated at

2021-06-19 16:20:24 UTC

NP-MRD ID

NP0024047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ixocarpalactone A

Provided By

JEOL Database JEOL Logo

Description

Ixocarpalactone A is found in Physalis philadelphica and Withania somnifera . Ixocarpalactone A was first documented in 2017 (PMID: 27743505). Based on a literature review a small amount of articles have been published on Ixocarpalactone a (PMID: 33525984) (PMID: 33735687) (PMID: 31112178) (PMID: 29775868).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118203D          

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M  END

     RDKit          3D

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 28 30  1  0
 21 19  1  0
 19 18  1  0
 18 17  1  0
 25 24  2  0
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 12 13  1  0
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 36 76  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306192118203D          

 76 81  0  0  0  0            999 V2000
   -4.1455   -0.2858    7.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620    0.8897    6.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4499    1.4912    7.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    1.6682    8.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.8606    5.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    1.4608    4.7411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3137    0.8980    3.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6466   -0.1559    4.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.4177    2.3794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4539    1.5545    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.6674    2.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.0300    1.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3547   -1.2462    2.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4532   -2.1215    2.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -2.0323    0.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8238   -1.0654   -0.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0454   -1.6113   -1.6111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4279   -2.2661   -1.7117 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6603   -3.3014   -3.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -2.0291   -4.3036 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0932   -3.1210   -6.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -0.9798   -6.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.2086   -6.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3669    1.5325   -4.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -0.8746   -4.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1863   -1.2829   -4.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -0.4443   -2.6369 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.8155    0.5793    4.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -1.0499    7.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7514   -3.7984   -5.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063   -1.0725   -7.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8718   -0.4347   -4.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6947   -2.0733   -4.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    0.2497   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -0.2481   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    1.2508   -3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5781    1.2994   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    1.5275   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -0.8545   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -1.8052   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.2132    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1461   -0.5454    5.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774   -0.0852    4.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.2949    3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2183    1.5981    4.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 21  1  0  0  0  0
 12  9  1  0  0  0  0
 13 14  1  0  0  0  0
  7  9  1  0  0  0  0
 33 16  1  0  0  0  0
 28 30  1  0  0  0  0
 21 19  1  0  0  0  0
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 35  6  1  0  0  0  0
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 16 15  1  0  0  0  0
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 15 13  1  0  0  0  0
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 21 20  1  6  0  0  0
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 30 17  1  0  0  0  0
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 33 34  1  1  0  0  0
  5  3  1  0  0  0  0
 26 27  2  0  0  0  0
  3  2  1  0  0  0  0
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  2 35  1  0  0  0  0
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 11 47  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
  8 43  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])([C@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]4([H])O[C@]44[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21-,22+,23-,25+,26+,27-,28-/m1/s1

> <INCHI_KEY>
PHBPDHFIJFLEGD-QXYLURSYSA-N

> <FORMULA>
C28H40O8

> <MOLECULAR_WEIGHT>
504.62

> <EXACT_MASS>
504.272318248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.65881047520376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.3992243496666645

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.512840696968599

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.815853945386948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.873906785146655

> <JCHEM_POLAR_SURFACE_AREA>
136.82000000000002

> <JCHEM_REFRACTIVITY>
129.11699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -4.1455   -0.2858    7.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620    0.8897    6.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0524    1.6682    8.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.8606    5.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    1.4608    4.7411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3137    0.8980    3.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6466   -0.1559    4.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5982   -0.2956   -0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6677    1.0950   -6.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -0.4347   -4.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.6619   -5.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -2.0733   -4.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2183    1.5981    4.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0
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 17 16  1  0
  3  4  2  0
 33 32  1  0
 35 36  1  0
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  6 41  1  6
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 17 54  1  6
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  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.146  -0.286   7.544  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.762   0.890   6.660  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.450   1.491   7.061  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.052   1.668   8.200  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.748   1.861   5.956  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.434   1.461   4.741  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.314   0.898   3.823  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.647  -0.156   4.556  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.712   0.418   2.379  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.454   1.555   1.663  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.635  -0.667   2.488  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.440  -0.030   1.561  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.355  -1.246   2.152  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.453  -2.122   2.927  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.947  -2.032   0.975  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.824  -1.065  -0.190  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.045  -1.611  -1.611  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.428  -2.266  -1.712  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.748  -2.710  -3.090  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.660  -3.301  -3.792  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.151  -2.029  -4.304  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.838  -2.213  -5.642  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.093  -3.121  -6.446  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.015  -0.980  -6.450  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.502   0.209  -6.123  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.658   0.378  -4.918  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.367   1.533  -4.605  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.140  -0.875  -4.156  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.186  -1.283  -4.835  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.926  -0.444  -2.637  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.393   0.349  -2.399  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.616   0.784  -0.941  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.561  -0.407   0.035  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.741  -1.371  -0.230  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.518   0.486   5.207  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.816   0.579   4.406  0.00  0.00           C+0
HETATM   37  H   UNK     0      -3.360  -1.050   7.558  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.073  -0.752   7.199  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.297   0.042   8.579  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.517   1.682   6.734  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.861   2.376   4.318  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.558   1.687   3.711  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.381   0.249   5.408  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.789   2.397   1.448  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.916   1.210   0.735  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.297   1.930   2.248  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.107  -1.476   2.666  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.254   0.825   1.596  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.171  -0.880   2.787  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.488  -1.699   3.817  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.991  -2.295   1.175  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.408  -2.969   0.792  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.598  -0.296  -0.030  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.286  -2.369  -1.839  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.481  -3.137  -1.048  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.205  -1.566  -1.381  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.719  -3.184  -3.161  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.827  -2.659  -5.485  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.751  -3.798  -5.832  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.606  -1.073  -7.357  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.668   1.095  -6.725  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.872  -0.435  -4.940  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.022  -1.662  -5.850  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.695  -2.073  -4.273  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.745   0.250  -2.390  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.255  -0.248  -2.711  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.413   1.251  -3.019  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.578   1.299  -0.891  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.147   1.528  -0.675  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.702  -0.855  -0.143  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.718  -1.805  -1.232  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.758  -2.213   0.469  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.146  -0.545   5.164  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.577  -0.085   4.827  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.679   0.295   3.361  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.218   1.598   4.418  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3   35    1   40                                             
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3                                                       
CONECT    6   35    5    7   41                                             
CONECT    7    9    8    6   42                                             
CONECT    8    7   43                                                       
CONECT    9   12    7   11   10                                             
CONECT   10    9   44   45   46                                             
CONECT   11    9   47                                                       
CONECT   12    9   13   33   48                                             
CONECT   13   14   12   15   49                                             
CONECT   14   13   50                                                       
CONECT   15   16   13   51   52                                             
CONECT   16   33   15   17   53                                             
CONECT   17   18   30   16   54                                             
CONECT   18   19   17   55   56                                             
CONECT   19   21   18   20   57                                             
CONECT   20   21   19                                                       
CONECT   21   28   19   22   20                                             
CONECT   22   24   21   23   58                                             
CONECT   23   22   59                                                       
CONECT   24   25   22   60                                                  
CONECT   25   24   26   61                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   21   30   26   29                                             
CONECT   29   28   62   63   64                                             
CONECT   30   28   17   31   65                                             
CONECT   31   30   32   66   67                                             
CONECT   32   33   31   68   69                                             
CONECT   33   16   12   34   32                                             
CONECT   34   33   70   71   72                                             
CONECT   35    6    2   36   73                                             
CONECT   36   35   74   75   76                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
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   -3.7620    0.8897    6.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4499    1.4912    7.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    1.6682    8.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.8606    5.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    1.4608    4.7411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3137    0.8980    3.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6466   -0.1559    4.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.4177    2.3794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4539    1.5545    1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -0.6674    2.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.0300    1.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3547   -1.2462    2.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4532   -2.1215    2.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -2.0323    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -1.0654   -0.1899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0454   -1.6113   -1.6111 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4279   -2.2661   -1.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -2.7103   -3.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6603   -3.3014   -3.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -2.0291   -4.3036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8382   -2.2131   -5.6416 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0932   -3.1210   -6.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -0.9798   -6.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.2086   -6.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    0.3776   -4.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    1.5325   -4.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -0.8746   -4.1556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1863   -1.2829   -4.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -0.4443   -2.6369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3929    0.3494   -2.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    0.7842   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2183    1.5981    4.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₈

Average Mass

504.6200 Da

Monoisotopic Mass

504.27232 Da

IUPAC Name

(1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1R,2R)-1-[(2R,3R,4R)-3,4-dimethyl-5-oxooxolan-2-yl]-1,2-dihydroxypropan-2-yl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])([C@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]4([H])O[C@]44[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21-,22+,23-,25+,26+,27-,28-/m1/s1

InChI Key

PHBPDHFIJFLEGD-QXYLURSYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Physalis ixocarpa	KNApSAcK Database	22123792
Physalis philadelphica	JEOL database	Su, B.-N., et al, Tetrahedron 58, 3453 (2002)
Withania somnifera	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	0.91	ALOGPS
logP	1.4	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	129.12 m³·mol⁻¹	ChemAxon
Polarizability	54.66 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031918

Chemspider ID

62992968

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101316966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Purawarga Matada GS, Dhiwar PS, Abbas N, Singh E, Ghara A, Das A, Bhargava SV: Molecular docking and molecular dynamic studies: screening of phytochemicals against EGFR, HER2, estrogen and NF-KB receptors for their potential use in breast cancer. J Biomol Struct Dyn. 2021 Feb 2:1-11. doi: 10.1080/07391102.2021.1877823. [PubMed:33525984 ]
Yang Y, Xiang K, Sun D, Zheng M, Song Z, Li M, Wang X, Li H, Chen L: Withanolides from dietary tomatillo suppress HT1080 cancer cell growth by targeting mutant IDH1. Bioorg Med Chem. 2021 Apr 15;36:116095. doi: 10.1016/j.bmc.2021.116095. Epub 2021 Feb 26. [PubMed:33735687 ]
Zheng M, Guo J, Xu J, Yang K, Tang R, Gu X, Li H, Chen L: Ixocarpalactone A from dietary tomatillo inhibits pancreatic cancer growth by targeting PHGDH. Food Funct. 2019 Jun 19;10(6):3386-3395. doi: 10.1039/c9fo00394k. [PubMed:31112178 ]
Xu YM, Wijeratne EMK, Brooks AD, Tewary P, Xuan LJ, Wang WQ, Sayers TJ, Gunatilaka AAL: Cytotoxic and other withanolides from aeroponically grown Physalis philadelphica. Phytochemistry. 2018 Aug;152:174-181. doi: 10.1016/j.phytochem.2018.04.018. Epub 2018 May 21. [PubMed:29775868 ]
Trivedi MK, Panda P, Sethi KK, Jana S: Metabolite Profiling in Withania somnifera Roots Hydroalcoholic Extract Using LC/MS, GC/MS and NMR Spectroscopy. Chem Biodivers. 2017 Mar;14(3). doi: 10.1002/cbdv.201600280. Epub 2017 Mar 11. [PubMed:27743505 ]
Su, B.-N., et al. (2002). Su, B.-N., et al, Tetrahedron 58, 3453 (2002). Tetrahedron.

Showing NP-Card for Ixocarpalactone A (NP0024047)

MOL for NP0024047 (Ixocarpalactone A)

3D MOL for NP0024047 (Ixocarpalactone A)

3D SDF for NP0024047 (Ixocarpalactone A)

3D-SDF for NP0024047 (Ixocarpalactone A)

PDB for NP0024047 (Ixocarpalactone A)

3D PDB for NP0024047 (Ixocarpalactone A)

SMILES for NP0024047 (Ixocarpalactone A)

INCHI for NP0024047 (Ixocarpalactone A)

Structure for NP0024047 (Ixocarpalactone A)

3D Structure for NP0024047 (Ixocarpalactone A)