NP-MRD: Showing NP-Card for (2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione (NP0326095)

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Record Information

Version

2.0

Created at

2022-09-12 07:21:35 UTC

Updated at

2022-09-12 07:21:35 UTC

NP-MRD ID

NP0326095

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione

Description

Meliasenin C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione is found in Melia azedarach. Based on a literature review very few articles have been published on Meliasenin C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122209212D          

 36 40  0  0  1  0            999 V2000
    5.1629   -6.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -5.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252   -5.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -5.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -4.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -2.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5818   -1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339   -0.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3507   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3142   -6.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660   -5.8412    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  1  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  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 15  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 32  1  6  0  0  0
 11 34  1  0  0  0  0
  7 34  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END


  Mrv1652309122209212D          

 36 40  0  0  1  0            999 V2000
    5.1629   -6.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   -5.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252   -5.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9739   -5.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555   -4.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -2.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5818   -1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6339   -0.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3507   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3142   -6.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660   -5.8412    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  1  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  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 15  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 32  1  6  0  0  0
 11 34  1  0  0  0  0
  7 34  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(OO)\C=C\C[C@@H]1[C@@H]2[C@H](C[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O6/c1-26(2,36-34)12-8-9-17-23-21(35-25(17)33)16-30(7)19-15-20(31)24-27(3,4)22(32)11-13-28(24,5)18(19)10-14-29(23,30)6/h8,12,15,17-18,21-24,32,34H,9-11,13-14,16H2,1-7H3/b12-8+/t17-,18+,21+,22+,23-,24+,28-,29+,30-/m1/s1

> <INCHI_KEY>
YDANZQNAKUJCQB-SILJCLGZSA-N

> <FORMULA>
C30H44O6

> <MOLECULAR_WEIGHT>
500.676

> <EXACT_MASS>
500.313789137

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.431032768814624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,7R,8S,9S,12R,13R,16S,18R)-7-[(2E)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-6,19-dione

> <JCHEM_LOGP>
4.656042670333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.694052144057295

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.699644758755069

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9328132201249923

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
138.5458

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,7R,8S,9S,12R,13R,16S,18R)-7-[(2E)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-6,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       9.637 -11.891   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.536 -10.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.434  -9.389   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.285  -9.742   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.437  -8.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.684  -5.083   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.286  -2.276   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.117  -0.583   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.508  -1.587   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.321  -2.382   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.786 -11.538   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.190 -10.904   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   35                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   34                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   32                                             
CONECT   14   13                                                            
CONECT   15   13   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   19   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   15   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   13   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   11    7                                                  
CONECT   35    2   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₆

Average Mass

500.6760 Da

Monoisotopic Mass

500.31379 Da

IUPAC Name

(2S,4S,7R,8S,9S,12R,13R,16S,18R)-7-[(2E)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-6,19-dione

Traditional Name

(2S,4S,7R,8S,9S,12R,13R,16S,18R)-7-[(2E)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-6,19-dione

CAS Registry Number

Not Available

SMILES

CC(C)(OO)\C=C\C[C@@H]1[C@@H]2[C@H](C[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)OC1=O

InChI Identifier

InChI=1S/C30H44O6/c1-26(2,36-34)12-8-9-17-23-21(35-25(17)33)16-30(7)19-15-20(31)24-27(3,4)22(32)11-13-28(24,5)18(19)10-14-29(23,30)6/h8,12,15,17-18,21-24,32,34H,9-11,13-14,16H2,1-7H3/b12-8+/t17-,18+,21+,22+,23-,24+,28-,29+,30-/m1/s1

InChI Key

YDANZQNAKUJCQB-SILJCLGZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Ecdysteroid
Steroid lactone
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-beta-hydroxysteroid
6-oxosteroid
Steroid
Delta-7-steroid
Cyclohexenone
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Hydroperoxide
Oxacycle
Alkyl hydroperoxide
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Peroxol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
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
logP	4.66	ChemAxon
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	138.55 m³·mol⁻¹	ChemAxon
Polarizability	56.43 Å³	ChemAxon
Number of Rings	5	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

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

46210177

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione (NP0326095)

MOL for NP0326095 ((2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione)

3D MOL for NP0326095 ((2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione)

3D SDF for NP0326095 ((2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione)

3D-SDF for NP0326095 ((2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione)

PDB for NP0326095 ((2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione)

3D PDB for NP0326095 ((2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione)

SMILES for NP0326095 ((2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione)

INCHI for NP0326095 ((2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione)

Structure for NP0326095 ((2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione)

3D Structure for NP0326095 ((2s,4s,7r,8s,9s,12r,13r,16s,18r)-7-[(2e)-4-hydroperoxy-4-methylpent-2-en-1-yl]-16-hydroxy-2,9,13,17,17-pentamethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-1(20)-ene-6,19-dione)