NP-MRD: Showing NP-Card for 6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one (NP0283935)

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Record Information

Version

2.0

Created at

2022-09-09 11:24:38 UTC

Updated at

2022-09-09 11:24:38 UTC

NP-MRD ID

NP0283935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

Description

6-[(3R,4Z,6E,8R)-3,9-dihydroxy-2,6-dimethyl-8-[(2R,4S,6E,8Z,10E,12R)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one is found in Dactylaria parvispora. Based on a literature review very few articles have been published on 6-[(3R,4Z,6E,8R)-3,9-dihydroxy-2,6-dimethyl-8-[(2R,4S,6E,8Z,10E,12R)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092213242D          

 50 51  0  0  1  0            999 V2000
   -1.1928   -9.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -9.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -9.4777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6975   -8.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275  -10.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126  -10.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9676  -11.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077  -11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178  -11.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  1  0  0  0
 35 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 31 48  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

114115  0  0  0  0  0  0  0  0999 V2000
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    2.7531   -1.8601   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5955   -2.6159    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 49112  1  0
 49113  1  0
 50114  1  0
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 32 99  1  0
 34100  1  0
 36101  1  6
 38102  1  1
 39103  1  0
 39104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  1
 43109  1  0
 44110  1  6
 45111  1  0
M  END


  Mrv1652309092213242D          

 50 51  0  0  1  0            999 V2000
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   -0.6527   -9.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5077  -11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178  -11.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878  -12.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9381  -11.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081  -10.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182  -10.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2883  -11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -9.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -9.9454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9086   -9.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -9.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887  -10.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -8.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689   -9.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390   -9.7895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7989  -10.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491   -9.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9932  -10.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3050   -9.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9592  -10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4993   -9.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3094   -9.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8495   -9.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5795  -10.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3896  -10.5691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9297   -9.9454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7398  -10.1014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2799   -9.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0099   -8.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0099  -10.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4698  -11.5046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7398  -12.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6597  -11.3486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1196  -11.9723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394  -11.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3094  -11.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2293  -10.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984  -11.3486    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
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  1  0  0  0
 35 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 31 48  1  0  0  0  0
 20 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)\C=C(/C)\C=C/C=C(\C)C[C@@H](C)C[C@@H](C)C[C@@H](CO)\C=C(/C)\C=C/[C@@H](O)C(C)(C)C1=CC(O)=C([C@@H]2O[C@@H](CO)C[C@@H](O)[C@H]2O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O9/c1-10-25(2)16-26(3)12-11-13-27(4)17-29(6)18-30(7)20-31(23-42)19-28(5)14-15-35(46)41(8,9)36-22-33(44)37(40(48)50-36)39-38(47)34(45)21-32(24-43)49-39/h11-16,19,22,25,29-32,34-35,38-39,42-47H,10,17-18,20-21,23-24H2,1-9H3/b12-11-,15-14-,26-16+,27-13+,28-19+/t25-,29-,30-,31+,32-,34-,35-,38-,39+/m1/s1

> <INCHI_KEY>
RFFNWAQLYUMOFF-CJKMCHLFSA-N

> <FORMULA>
C41H64O9

> <MOLECULAR_WEIGHT>
700.954

> <EXACT_MASS>
700.455033641

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.26573524128898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3R,4Z,6E,8R)-3,9-dihydroxy-2,6-dimethyl-8-[(2R,4S,6E,8Z,10E,12R)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-2H-pyran-2-one

> <JCHEM_LOGP>
5.711408655333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.106238918592002

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.096401572007003

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6339780261434145

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
205.79330000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3R,4Z,6E,8R)-3,9-dihydroxy-2,6-dimethyl-8-[(2R,4S,6E,8Z,10E,12R)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.227 -18.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.218 -17.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.294 -17.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.302 -16.528   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.798 -19.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.210 -20.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.722 -20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.294 -21.766   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.806 -22.057   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.814 -20.893   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.327 -21.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.831 -22.639   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.847 -20.311   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.351 -21.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.855 -19.147   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.367 -19.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.871 -20.893   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.376 -18.274   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.888 -18.565   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.896 -17.401   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.408 -17.692   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.912 -19.147   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.416 -16.528   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.929 -16.819   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.433 -18.274   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.425 -19.438   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.945 -18.565   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.654 -20.077   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.236 -17.053   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.457 -18.856   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.465 -17.692   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.978 -17.983   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      23.986 -16.819   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      23.482 -19.438   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.994 -19.729   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      26.002 -18.565   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      27.514 -18.856   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.523 -17.692   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      28.018 -16.237   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      28.018 -20.311   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.010 -21.475   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      27.514 -22.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      25.498 -21.184   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      24.490 -22.348   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.474 -20.602   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      22.978 -22.057   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      20.961 -20.311   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.392 -20.020   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.384 -21.184   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   49                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   48                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   46                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36   45                                                  
CONECT   45   44                                                            
CONECT   46   35   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   31                                                       
CONECT   49   20   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄O₉

Average Mass

700.9540 Da

Monoisotopic Mass

700.45503 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)\C=C(/C)\C=C/C=C(\C)C[C@@H](C)C[C@@H](C)C[C@@H](CO)\C=C(/C)\C=C/[C@@H](O)C(C)(C)C1=CC(O)=C([C@@H]2O[C@@H](CO)C[C@@H](O)[C@H]2O)C(=O)O1

InChI Identifier

InChI=1S/C41H64O9/c1-10-25(2)16-26(3)12-11-13-27(4)17-29(6)18-30(7)20-31(23-42)19-28(5)14-15-35(46)41(8,9)36-22-33(44)37(40(48)50-36)39-38(47)34(45)21-32(24-43)49-39/h11-16,19,22,25,29-32,34-35,38-39,42-47H,10,17-18,20-21,23-24H2,1-9H3/b12-11-,15-14-,26-16+,27-13+,28-19+/t25-,29-,30-,31+,32-,34-,35-,38-,39+/m1/s1

InChI Key

RFFNWAQLYUMOFF-CJKMCHLFSA-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
Dactylaria parvispora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Long chain fatty alcohol
Glycosyl compound
C-glycosyl compound
Fatty alcohol
Pyranone
Fatty acyl
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.71	ChemAxon
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	205.79 m³·mol⁻¹	ChemAxon
Polarizability	80.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

162890469

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one (NP0283935)

MOL for NP0283935 (6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D MOL for NP0283935 (6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D SDF for NP0283935 (6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D-SDF for NP0283935 (6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

PDB for NP0283935 (6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D PDB for NP0283935 (6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

SMILES for NP0283935 (6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

INCHI for NP0283935 (6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

Structure for NP0283935 (6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)

3D Structure for NP0283935 (6-[(3r,4z,6e,8r)-3,9-dihydroxy-2,6-dimethyl-8-[(2r,4s,6e,8z,10e,12r)-2,4,6,10,12-pentamethyltetradeca-6,8,10-trien-1-yl]nona-4,6-dien-2-yl]-3-[(2s,3r,4r,6r)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one)