NP-MRD: Showing NP-Card for 2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol (NP0254513)

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Record Information

Version

2.0

Created at

2022-09-07 18:42:27 UTC

Updated at

2022-09-07 18:42:28 UTC

NP-MRD ID

NP0254513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol

Description

2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol is found in Allium rotundum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220422D          

 44 46  0  0  0  0            999 V2000
   -1.6526    9.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    8.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    9.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    9.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    9.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326    9.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041    8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742   10.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2873   11.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   11.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   10.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   11.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   10.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9956    7.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8371   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
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 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 31 44  1  0  0  0  0
M  END

     RDKit          3D

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 32 84  1  0
 32 85  1  0
 32 86  1  0
 43100  1  0
 43101  1  0
 43102  1  0
 41 98  1  0
 41 99  1  0
 39 96  1  6
 40 97  1  0
 38 94  1  0
 38 95  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 33 87  1  0
M  END


  Mrv1652309072220422D          

 44 46  0  0  0  0            999 V2000
   -1.6526    9.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    8.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    9.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8349    9.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4480    9.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326    9.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041    8.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6742   10.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2873   11.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896   11.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   10.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   11.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   10.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    8.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    7.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    6.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    6.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    6.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    4.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840    3.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6709    3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  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
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 31 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)C1(C)OC2(C)CC(O)CC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-32(4)24-34(42)25-38(36,6)7)16-12-13-17-30(2)20-15-21-33(5)40(10)28-37-39(8,9)26-35(43)27-41(37,11)44-40/h12-24,28,34-36,42-43H,25-27H2,1-11H3/b13-12+,18-14?,20-15+,23-22?,29-16?,30-17+,31-19?,33-21+

> <INCHI_KEY>
QHUMOJKEVAPSCY-JOJDNVQPSA-N

> <FORMULA>
C41H58O3

> <MOLECULAR_WEIGHT>
598.912

> <EXACT_MASS>
598.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
75.53844340958403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,4E,6E,8E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <JCHEM_LOGP>
8.01311794466667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.21727233987641

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.128937195004571

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3910209382593566

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
198.26450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,4E,6E,8E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.085  16.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.549  16.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.694  17.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.158  17.009   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.303  18.040   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.768  17.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.088  16.058   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.912  18.594   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.592  20.101   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.736  21.131   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.127  20.577   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.983  19.546   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.913  20.654   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.466  19.279   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.870  14.948   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.725  13.918   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.045  12.412   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.901  11.381   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.436  11.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.221   9.875   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.077   8.844   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.397   7.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.252   6.308   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.573   4.801   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.037   4.325   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.428   3.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.748   2.264   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.396   1.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.076  -0.272   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.389  -0.748   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.076  -2.333   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.934   1.417   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.914   1.417   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.429  -3.604   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   44                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   34   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   31                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₈O₃

Average Mass

598.9120 Da

Monoisotopic Mass

598.43860 Da

IUPAC Name

2-[(2E,4E,6E,8E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

Traditional Name

2-[(2E,4E,6E,8E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5H-1-benzofuran-6-ol

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)C1(C)OC2(C)CC(O)CC(C)(C)C2=C1

InChI Identifier

InChI=1S/C41H58O3/c1-29(18-14-19-31(3)22-23-36-32(4)24-34(42)25-38(36,6)7)16-12-13-17-30(2)20-15-21-33(5)40(10)28-37-39(8,9)26-35(43)27-41(37,11)44-40/h12-24,28,34-36,42-43H,25-27H2,1-11H3/b13-12+,18-14?,20-15+,23-22?,29-16?,30-17+,31-19?,33-21+

InChI Key

QHUMOJKEVAPSCY-JOJDNVQPSA-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
Allium rotundum	LOTUS Database	35616633

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	8.01	ChemAxon
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	198.26 m³·mol⁻¹	ChemAxon
Polarizability	75.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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Showing NP-Card for 2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol (NP0254513)

MOL for NP0254513 (2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

3D MOL for NP0254513 (2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

3D SDF for NP0254513 (2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

3D-SDF for NP0254513 (2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

PDB for NP0254513 (2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

3D PDB for NP0254513 (2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

SMILES for NP0254513 (2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

INCHI for NP0254513 (2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

Structure for NP0254513 (2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)

3D Structure for NP0254513 (2-[(2e,4e,6e,8e)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,4,7a-tetramethyl-6,7-dihydro-5h-1-benzofuran-6-ol)