NP-MRD: Showing NP-Card for (1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione (NP0213844)

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Record Information

Version

2.0

Created at

2022-09-05 12:57:10 UTC

Updated at

2022-09-05 12:57:10 UTC

NP-MRD ID

NP0213844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione

Description

Insuetolide A belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione is found in Aspergillus insuetus. Based on a literature review very few articles have been published on Insuetolide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214572D          

 31 36  0  0  1  0            999 V2000
   -1.2042   -2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -0.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -0.2756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6581    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -0.3175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4579    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9772   -0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    1.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4566   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    0.0739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6594   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -0.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.3188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6159   -1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.8891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4087   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -1.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3575   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 20 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
  2 30  1  0  0  0  0
  9 30  1  0  0  0  0
 27 31  1  1  0  0  0
 17 31  1  0  0  0  0
M  END

     RDKit          2D

 63 68  0  0  0  0  0  0  0  0999 V2000
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   -5.3120   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -0.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    2.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    4.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826   -2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9619    2.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7243    4.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7233    2.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    6.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    5.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    2.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8886    1.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  6
 17 19  1  0
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  8 39  1  0
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  1 32  1  0
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  1 34  1  0
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  3 37  1  0
 11 43  1  1
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 31 62  1  0
 31 63  1  0
M  END


  Mrv1652309052214572D          

 31 36  0  0  1  0            999 V2000
   -1.2042   -2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4122   -1.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -0.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -0.2756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6581    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -0.3175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4579    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9772   -0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169    1.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    0.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6942    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    0.0739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6594   -0.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141   -0.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.3188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6159   -1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.8891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4087   -1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -1.0759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3575   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 20 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
  2 30  1  0  0  0  0
  9 30  1  0  0  0  0
 27 31  1  1  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12C[C@@H]3C(=O)OC[C@@]33O[C@@]4(CC[C@@H]5[C@](C)(C=CC(=O)OC5(C)C)[C@@H]4C[C@@]3(C)C1=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O6/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,31-24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21+,22+,23+,24+,25-/m1/s1

> <INCHI_KEY>
WZMMXZUZVLVJHO-GVYPDUEQSA-N

> <FORMULA>
C25H32O6

> <MOLECULAR_WEIGHT>
428.525

> <EXACT_MASS>
428.21988875

> <ALOGPS_LOGP>
3.17

> <ALOGPS_LOGS>
-4.85

> <ALOGPS_SOLUBILITY>
6.04e-03 g/l

$$$$

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      -2.248  -3.831   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.263  -2.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.328  -3.871   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.636  -1.951   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.948  -0.442   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.442  -0.069   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.963   0.741   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.423   0.709   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.512  -0.514   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.228   0.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.095  -0.593   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.721   0.864   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.334   0.664   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.691  -0.735   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.532   2.223   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.138   3.712   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.473   0.970   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.452  -0.218   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.896   1.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.180   0.138   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.698  -0.275   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.998   0.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.426  -1.817   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.852  -1.817   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.717  -0.595   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.883  -2.011   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.330  -1.660   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.629  -3.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.065  -3.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.138  -2.008   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.401  -0.447   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   30                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    9                                                            
CONECT   11    9   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   25                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   31                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   13   26                                             
CONECT   26   25   27                                                       
CONECT   27   26   11   28   31                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    2    9                                                  
CONECT   31   27   17                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₆

Average Mass

428.5250 Da

Monoisotopic Mass

428.21989 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12C[C@@H]3C(=O)OC[C@@]33O[C@@]4(CC[C@@H]5[C@](C)(C=CC(=O)OC5(C)C)[C@@H]4C[C@@]3(C)C1=O)C2

InChI Identifier

InChI=1S/C25H32O6/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,31-24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21+,22+,23+,24+,25-/m1/s1

InChI Key

WZMMXZUZVLVJHO-GVYPDUEQSA-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
Aspergillus insuetus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

27025760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57392103

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione (NP0213844)

MOL for NP0213844 ((1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione)

3D MOL for NP0213844 ((1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione)

3D SDF for NP0213844 ((1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione)

3D-SDF for NP0213844 ((1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione)

PDB for NP0213844 ((1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione)

3D PDB for NP0213844 ((1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione)

SMILES for NP0213844 ((1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione)

INCHI for NP0213844 ((1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione)

Structure for NP0213844 ((1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione)

3D Structure for NP0213844 ((1s,4r,10s,11s,13r,15s,17s,21r)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.0¹,¹¹.0⁴,¹⁰.0¹³,²¹.0¹⁷,²¹]tricos-8-ene-7,14,18-trione)