NP-MRD: Showing NP-Card for monocycloalternarene A (NP0042923)

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Record Information

Version

2.0

Created at

2021-06-21 00:27:56 UTC

Updated at

2021-06-30 00:18:19 UTC

NP-MRD ID

NP0042923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

monocycloalternarene A

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2431889 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. monocycloalternarene A is found in Alternaria sp. JJY-32. It was first documented in 2013 (Zhang, G., et al.). Based on a literature review very few articles have been published on CHEMBL2431889.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102273D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102273D          

 61 61  0  0  0  0            999 V2000
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    0.2237   -4.4800   -3.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.7233   -6.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -3.2279   -6.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0094   -0.4658   -4.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    0.6346   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -1.0973   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -4.2232   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -2.7226   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -4.3285   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -3.1021    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -2.2791    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.6149    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -4.0649    3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -4.9332    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -2.9829    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -3.6514    3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -1.7098    3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.0523    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -1.4959    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.0157    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.0008    4.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.5098    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.1015    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    2.7038    3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.5527    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    1.4881    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    4.3981    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    3.9180    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    4.6499    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    1.6949   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    3.2828   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    3.1374    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    1.3162   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -4.6834   -4.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0
  4  5  2  0  0  0  0
 20 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
 22 23  1  0  0  0  0
  8 26  1  0  0  0  0
 16 18  1  0  0  0  0
 26  3  2  0  0  0  0
  3  4  1  0  0  0  0
 22 24  1  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
  9 10  1  0  0  0  0
 22 25  1  6  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 18 19  1  0  0  0  0
 26 27  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  2  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
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 15 44  1  0  0  0  0
 18 48  1  0  0  0  0
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 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  6  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
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 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 21 53  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 27 61  1  0  0  0  0
  7 33  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O5/c1-15(7-6-8-16(2)10-14-20(24)22(3,4)26)9-11-17-18(23)12-13-19(27-5)21(17)25/h8-9,12-13,20,23-26H,6-7,10-11,14H2,1-5H3/b15-9+,16-8+/t20-/m1/s1

> <INCHI_KEY>
NSCCERMMAMCXJP-ZIJICOGKSA-N

> <FORMULA>
C22H34O5

> <MOLECULAR_WEIGHT>
378.509

> <EXACT_MASS>
378.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.92012477490036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-methoxybenzene-1,3-diol

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.1160006456666665

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.859508227183595

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.491311606562007

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0892666139021854

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
110.67859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-methoxybenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 61  0  0  0  0  0  0  0  0999 V2000
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    3.0989   -0.5177    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    0.6821    3.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.8352    2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    1.5177    1.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0705    2.5785    0.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4784    3.9612    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    2.6828   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    2.1471   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -3.1356   -3.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -4.4800   -3.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.7233   -6.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0097    0.6346   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0132   -2.9829    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -3.6514    3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -1.7098    3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.0523    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -1.4959    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.0157    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.0008    4.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.5098    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.1015    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    2.7038    3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.5527    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    1.4881    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    4.3981    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    3.9180    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    4.6499    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    1.6949   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    3.2828   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    3.1374    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    1.3162   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -4.6834   -4.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
  4  5  2  0
 20 22  1  0
  5  6  1  0
  6  8  2  0
 22 23  1  0
  8 26  1  0
 16 18  1  0
 26  3  2  0
  3  4  1  0
 22 24  1  0
  8  9  1  0
 14 15  1  0
  9 10  1  0
 22 25  1  6
 10 11  2  0
 11 13  1  0
 18 19  1  0
 26 27  1  0
 20 21  1  0
  6  7  1  0
 13 14  1  0
  3  2  1  0
 16 17  1  0
  2  1  1  0
 19 20  1  0
 11 12  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  6
 23 54  1  0
 23 55  1  0
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 24 57  1  0
 24 58  1  0
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 25 60  1  0
 21 53  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
  4 31  1  0
  5 32  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 27 61  1  0
  7 33  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.510  -2.497  -6.214  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.712  -3.181  -5.255  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.209  -2.426  -4.224  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.414  -1.063  -4.032  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.845  -0.428  -2.926  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.075  -1.153  -2.015  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.407  -0.451  -0.944  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.178  -2.519  -2.195  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.067  -3.305  -1.258  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.365  -3.691   0.018  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.686  -3.373   1.290  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.876  -2.547   1.704  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.147  -3.924   2.438  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.385  -3.087   2.804  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.061  -1.744   3.402  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.776  -0.607   3.277  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.099  -0.518   2.564  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.276   0.682   3.907  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.065   1.835   2.912  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.037   1.518   1.821  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.254   1.356   2.431  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.071   2.579   0.689  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.478   3.961   1.205  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.215   2.683  -0.135  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.132   2.147  -0.187  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.417  -3.136  -3.305  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.224  -4.480  -3.512  0.00  0.00           O+0
HETATM   28  H   UNK     0       1.931  -1.723  -6.729  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.829  -3.228  -6.964  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.410  -2.079  -5.752  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.009  -0.466  -4.713  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.010   0.635  -2.771  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.596  -1.097  -0.238  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.423  -4.223  -1.740  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.977  -2.723  -1.081  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.505  -4.329  -0.148  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.489  -3.102   2.423  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.530  -2.279   0.873  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.552  -1.615   2.175  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.488  -4.065   3.322  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.490  -4.933   2.172  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.013  -2.983   1.913  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.963  -3.651   3.546  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.143  -1.710   3.989  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.815   0.052   3.166  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.553  -1.496   2.384  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.980  -0.016   1.599  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.006   1.001   4.662  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.339   0.510   4.453  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.030   2.102   2.466  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.729   2.704   3.491  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.269   0.553   1.361  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.898   1.488   1.706  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.286   4.398   1.854  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.423   3.918   1.758  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.647   4.650   0.368  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.542   1.695  -0.476  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.049   3.283  -1.037  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.032   3.137   0.432  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.840   1.316  -0.621  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.716  -4.683  -4.331  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   26    4    2                                                  
CONECT    4    5    3   31                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   33                                                       
CONECT    8    6   26    9                                                  
CONECT    9    8   10   34   35                                             
CONECT   10    9   11   36                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   37   38   39                                             
CONECT   13   11   14   40   41                                             
CONECT   14   15   13   42   43                                             
CONECT   15   16   14   44                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   45   46   47                                             
CONECT   18   16   19   48   49                                             
CONECT   19   18   20   50   51                                             
CONECT   20   22   21   19   52                                             
CONECT   21   20   53                                                       
CONECT   22   20   23   24   25                                             
CONECT   23   22   54   55   56                                             
CONECT   24   22   57   58   59                                             
CONECT   25   22   60                                                       
CONECT   26    8    3   27                                                  
CONECT   27   26   61                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

RDKit          3D

61 61  0  0  0  0  0  0  0  0999 V2000
    2.5100   -2.4973   -6.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -3.1811   -5.2546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -2.4265   -4.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -1.0631   -4.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -0.4284   -2.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -1.1530   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.4512   -0.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784   -2.5192   -2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -3.3048   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -3.6910    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -3.3725    1.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761   -2.5471    1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466   -3.9238    2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -3.0872    2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -1.7437    3.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -0.6074    3.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -0.5177    2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    0.6821    3.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.8352    2.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    1.5177    1.8209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2538    1.3557    2.4307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705    2.5785    0.6893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4784    3.9612    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    2.6828   -0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    2.1471   -0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -3.1356   -3.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -4.4800   -3.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.7233   -6.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -3.2279   -6.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103   -2.0789   -5.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094   -0.4658   -4.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097    0.6346   -2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -1.0973   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -4.2232   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -2.7226   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -4.3285   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -3.1021    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -2.2791    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -1.6149    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -4.0649    3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -4.9332    2.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -2.9829    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -3.6514    3.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -1.7098    3.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.0523    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -1.4959    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802   -0.0157    1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057    1.0008    4.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.5098    4.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.1015    2.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    2.7038    3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.5527    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    1.4881    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    4.3981    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    3.9180    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    4.6499    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    1.6949   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    3.2828   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    3.1374    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    1.3162   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -4.6834   -4.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
  4  5  2  0
 20 22  1  0
  5  6  1  0
  6  8  2  0
 22 23  1  0
  8 26  1  0
 16 18  1  0
 26  3  2  0
  3  4  1  0
 22 24  1  0
  8  9  1  0
 14 15  1  0
  9 10  1  0
 22 25  1  6
 10 11  2  0
 11 13  1  0
 18 19  1  0
 26 27  1  0
 20 21  1  0
  6  7  1  0
 13 14  1  0
  3  2  1  0
 16 17  1  0
  2  1  1  0
 19 20  1  0
 11 12  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  6
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 21 53  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
  4 31  1  0
  5 32  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 27 61  1  0
  7 33  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₅

Average Mass

378.5090 Da

Monoisotopic Mass

378.24062 Da

IUPAC Name

2-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-methoxybenzene-1,3-diol

Traditional Name

2-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-methoxybenzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(O[H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H34O5/c1-15(7-6-8-16(2)10-14-20(24)22(3,4)26)9-11-17-18(23)12-13-19(27-5)21(17)25/h8-9,12-13,20,23-26H,6-7,10-11,14H2,1-5H3/b15-9+,16-8+/t20-/m1/s1

InChI Key

NSCCERMMAMCXJP-ZIJICOGKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alternaria sp. JJY-32	JEOL database	Zhang, G., et al, J. Nat. Prod. 76, 1946 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Methoxyphenol
Fatty alcohol
4-alkoxyphenol
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
1,2-diol
Secondary alcohol
Ether
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.07	ALOGPS
logP	4.12	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	110.68 m³·mol⁻¹	ChemAxon
Polarizability	42.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

30771196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72704674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, G., et al. (2013). Zhang, G., et al, J. Nat. Prod. 76, 1946 (2013). J. Nat. Prod..

Showing NP-Card for monocycloalternarene A (NP0042923)

MOL for NP0042923 (monocycloalternarene A)

3D MOL for NP0042923 (monocycloalternarene A)

3D SDF for NP0042923 (monocycloalternarene A)

3D-SDF for NP0042923 (monocycloalternarene A)

PDB for NP0042923 (monocycloalternarene A)

3D PDB for NP0042923 (monocycloalternarene A)

SMILES for NP0042923 (monocycloalternarene A)

INCHI for NP0042923 (monocycloalternarene A)

Structure for NP0042923 (monocycloalternarene A)

3D Structure for NP0042923 (monocycloalternarene A)