NP-MRD: Showing NP-Card for Asperphenalenone D (NP0017064)

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Record Information

Version

2.0

Created at

2021-01-06 01:53:01 UTC

Updated at

2021-07-15 17:24:27 UTC

NP-MRD ID

NP0017064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperphenalenone D

Provided By

NPAtlas

Description

Asperphenalenone D is found in Aspergillus. Based on a literature review very few articles have been published on Asperphenalenone D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107243D          

 97100  0  0  0  0            999 V2000
   -5.9290    3.0660   -1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374    1.8737   -2.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160    1.3442   -2.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7655    1.0777   -4.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    1.5754   -4.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    0.0406   -2.1473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5675   -0.9861   -2.3832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0686   -1.6187   -1.1013 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.3975   -0.3393    0.6296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4257   -1.4063    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9983    0.7780   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2819    0.2111    1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    0.2962    0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    0.3445   -0.7649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0754   -0.5940   -0.2214 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4694    1.4624   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    0.9514   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    0.6914   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919    0.8471   -2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    0.2327   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4883   -0.4363   -1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1553    1.9187    3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9922    1.0952   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0546   -0.5254    1.0830 H   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  0  0  0  0
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  6  7  1  0  0  0  0
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M  END

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
   -5.9290    3.0660   -1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107243D          

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 17 72  1  0  0  0  0
 19 73  1  0  0  0  0
 19 74  1  0  0  0  0
 19 75  1  0  0  0  0
 20 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  0  0  0  0
 22 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 24 83  1  0  0  0  0
 25 84  1  0  0  0  0
 26 85  1  0  0  0  0
 26 86  1  0  0  0  0
 28 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 39 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 43 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@](O[H])(C(=O)C3=C2C(=C(O[H])C(=C3O[H])C([H])([H])[H])C(=C1[H])C([H])([H])[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@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[C@@]1([H])C([H])(OC([H])([H])[H])OC([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H50O10/c1-19(12-14-25-23(35(45-7)46-8)13-15-26(47-25)36(5,6)43)10-9-11-20(2)16-17-37(44)33(41)28-24(38)18-21(3)27-29(28)30(34(37)42)32(40)22(4)31(27)39/h10,16,18,23,25-26,35,38-40,43-44H,9,11-15,17H2,1-8H3/b19-10+,20-16+/t23-,25+,26-,37+/m1/s1

> <INCHI_KEY>
ICCUZOIZSOBWFZ-DZSQDTLYSA-N

> <FORMULA>
C37H50O10

> <MOLECULAR_WEIGHT>
654.797

> <EXACT_MASS>
654.34039781

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.69174487777333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2E,6E)-9-[(2S,3R,6R)-3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-2,4,6,9-tetrahydroxy-5,7-dimethyl-2,3-dihydro-1H-phenalene-1,3-dione

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
7.349746487333334

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.218270560577473

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.35543487513468

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0935456036478985

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
181.35860000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2E,6E)-9-[(2S,3R,6R)-3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
   -5.9290    3.0660   -1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374    1.8737   -2.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6136    1.5754   -4.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    0.0406   -2.1473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5675   -0.9861   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686   -1.6187   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466   -0.7826    0.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3975   -0.3393    0.6296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4257   -1.4063    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9983    0.7780   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8404   -0.5994   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -1.4276   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -1.6471   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.9870    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -2.8286    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -2.1805    2.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.0247    2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -1.3760    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    0.1848    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2862    1.8574    1.7622 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3693    3.3207    1.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7517    0.9514   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9390   -2.6018   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -0.8208   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -1.8216    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3855   -3.7549    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1553    1.9187    3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    3.5409    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0546   -0.5254    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1889   -0.9131    3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  1
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
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 29 30  2  0
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 31 32  2  0
 32 33  1  0
 32 34  1  0
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 38 40  1  0
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 42 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 15  6  1  0
 46 27  1  0
 45 31  1  0
 45 37  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  6
  5 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  6
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  1
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 15 68  1  6
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 16 70  1  0
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 17 72  1  0
 19 73  1  0
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 22 79  1  0
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 24 82  1  0
 24 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 28 87  1  0
 33 88  1  0
 34 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 39 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
 43 97  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.929   3.066  -1.980  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.037   1.874  -2.670  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.816   1.344  -2.965  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.766   1.078  -4.328  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.614   1.575  -4.936  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.534   0.041  -2.147  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.567  -0.986  -2.383  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.069  -1.619  -1.101  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.047  -0.783   0.117  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.397  -0.339   0.630  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.426  -1.406   0.753  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.998   0.778  -0.232  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.282   0.211   1.931  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.199   0.296   0.139  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.164   0.345  -0.765  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.075  -0.594  -0.221  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.840  -0.599  -1.044  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.760  -1.428  -0.444  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.457  -1.647  -1.298  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.814  -1.987   0.726  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.207  -2.829   1.397  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.826  -2.180   2.602  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.698  -1.025   2.193  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.884  -1.376   1.410  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.456   0.185   2.557  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.018   1.483   2.384  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.286   1.857   1.762  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.369   3.321   1.740  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.489   1.421   0.388  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.469   1.462  -0.380  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.752   0.951  -0.132  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.874   0.691  -1.501  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.892   0.847  -2.391  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.100   0.233  -1.986  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.168   0.037  -1.158  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.488  -0.436  -1.716  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.009   0.306   0.188  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.084   0.108   1.045  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.277  -0.359   0.487  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.972   0.360   2.384  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.120   0.165   3.282  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.769   0.826   2.941  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.751   1.052   4.285  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.686   1.030   2.115  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.816   0.766   0.736  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.441   1.496   2.672  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.272   1.614   3.892  0.00  0.00           O+0
HETATM   48  H   UNK     0      -5.416   2.915  -1.027  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.337   3.780  -2.608  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.968   3.458  -1.815  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.936   1.988  -2.672  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.708   1.070  -4.506  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.547   2.656  -4.703  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.693   1.358  -6.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.609  -0.323  -2.693  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.234  -1.796  -3.083  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.422  -0.521  -2.918  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.466  -2.571  -0.967  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.093  -1.990  -1.293  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.647  -1.440   0.946  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.533  -1.808   1.815  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.442  -0.898   0.619  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.436  -2.206   0.023  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.639   1.765   0.030  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.810   0.491  -1.285  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.111   0.714  -0.132  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.169   0.516   2.252  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.698   1.343  -0.693  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.467  -1.601  -0.045  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.764  -0.208   0.804  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.050  -1.002  -2.070  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.470   0.457  -1.212  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.174  -1.482  -2.377  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.939  -2.602  -1.151  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.137  -0.821  -1.051  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.735  -1.822   1.318  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.956  -3.275   0.716  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.386  -3.755   1.747  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.388  -2.941   3.183  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.031  -1.824   3.313  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.081  -2.519   1.554  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.827  -1.303   0.332  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.788  -0.977   1.894  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.495   0.216   3.229  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.201   2.256   2.087  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.155   1.919   3.501  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.343   3.541   0.795  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.992   1.095  -2.463  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.228   0.019  -3.054  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.753  -1.447  -1.415  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.311  -0.520  -2.840  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.252   0.341  -1.636  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.055  -0.525   1.083  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.189  -0.913   3.604  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.061   0.443   2.796  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.022   0.802   4.196  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.107   1.355   4.898  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    6   51                                             
CONECT    4    3    5                                                       
CONECT    5    4   52   53   54                                             
CONECT    6    3    7   15   55                                             
CONECT    7    6    8   56   57                                             
CONECT    8    7    9   58   59                                             
CONECT    9    8   10   14   60                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   61   62   63                                             
CONECT   12   10   64   65   66                                             
CONECT   13   10   67                                                       
CONECT   14    9   15                                                       
CONECT   15   14   16    6   68                                             
CONECT   16   15   17   69   70                                             
CONECT   17   16   18   71   72                                             
CONECT   18   17   19   20                                                  
CONECT   19   18   73   74   75                                             
CONECT   20   18   21   76                                                  
CONECT   21   20   22   77   78                                             
CONECT   22   21   23   79   80                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   81   82   83                                             
CONECT   25   23   26   84                                                  
CONECT   26   25   27   85   86                                             
CONECT   27   26   28   29   46                                             
CONECT   28   27   87                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   45                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   88                                                       
CONECT   34   32   35   89                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   90   91   92                                             
CONECT   37   35   38   45                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   93                                                       
CONECT   40   38   41   42                                                  
CONECT   41   40   94   95   96                                             
CONECT   42   40   43   44                                                  
CONECT   43   42   97                                                       
CONECT   44   42   45   46                                                  
CONECT   45   44   31   37                                                  
CONECT   46   44   47   27                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   28                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   39                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   43                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  200    0
END

RDKit          3D

97100  0  0  0  0  0  0  0  0999 V2000
   -5.9290    3.0660   -1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0374    1.8737   -2.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160    1.3442   -2.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7655    1.0777   -4.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6136    1.5754   -4.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5337    0.0406   -2.1473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5675   -0.9861   -2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686   -1.6187   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0466   -0.7826    0.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3975   -0.3393    0.6296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4257   -1.4063    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9983    0.7780   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2819    0.2111    1.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    0.2962    0.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    0.3445   -0.7649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0754   -0.5940   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -0.5994   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598   -1.4276   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -1.6471   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -1.9870    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069   -2.8286    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -2.1805    2.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -1.0247    2.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -1.3760    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    0.1848    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    1.4831    2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    1.8574    1.7622 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3693    3.3207    1.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.4205    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694    1.4624   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    0.9514   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    0.6914   -1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919    0.8471   -2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    0.2327   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685    0.0365   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4883   -0.4363   -1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0088    0.3060    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0841    0.1079    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2765   -0.3585    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9719    0.3595    2.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    0.1645    3.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    0.8260    2.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509    1.0515    4.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6862    1.0298    2.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    0.7660    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    1.4962    2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724    1.6138    3.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4162    2.9148   -1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3374    3.7795   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9677    3.4585   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    1.9875   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    1.0700   -4.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    2.6560   -4.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927    1.3580   -6.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -0.3231   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2341   -1.7963   -3.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223   -0.5205   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -2.5711   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0930   -1.9900   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467   -1.4399    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5326   -1.8075    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4424   -0.8975    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4360   -2.2062    0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6394    1.7645    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8103    0.4905   -1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1113    0.7144   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1694    0.5155    2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    1.3431   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -1.6006   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.2083    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.0017   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    0.4567   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1742   -1.4824   -2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -2.6018   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372   -0.8208   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -1.8216    1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9563   -3.2746    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -3.7549    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -2.9408    3.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0305   -1.8236    3.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -2.5191    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -1.3029    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -0.9767    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    0.2160    3.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.2561    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    1.9187    3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    3.5409    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    1.0952   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281    0.0186   -3.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7531   -1.4469   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3110   -0.5201   -2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2519    0.3407   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0546   -0.5254    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1889   -0.9131    3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611    0.4427    2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221    0.8017    4.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    1.3549    4.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  9 14  1  0
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 31 32  2  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  6
  5 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  6
  7 56  1  0
  7 57  1  0
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  8 59  1  0
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 41 94  1  0
 41 95  1  0
 41 96  1  0
 43 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₅₀O₁₀

Average Mass

654.7970 Da

Monoisotopic Mass

654.34040 Da

IUPAC Name

(2S)-2-[(2E,6E)-9-[(2S,3R,6R)-3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-2,4,6,9-tetrahydroxy-5,7-dimethyl-2,3-dihydro-1H-phenalene-1,3-dione

Traditional Name

(2S)-2-[(2E,6E)-9-[(2S,3R,6R)-3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione

CAS Registry Number

Not Available

SMILES

COC(OC)C1CCC(OC1CC\C(C)=C\CC\C(C)=C\C[C@]1(O)C(=O)C2=C(O)C=C(C)C3=C2C(=C(O)C(C)=C3O)C1=O)C(C)(C)O

InChI Identifier

InChI=1S/C37H50O10/c1-19(12-14-25-23(35(45-7)46-8)13-15-26(47-25)36(5,6)43)10-9-11-20(2)16-17-37(44)33(41)28-24(38)18-21(3)27-29(28)30(34(37)42)32(40)22(4)31(27)39/h10,16,18,23,25-26,35,38-40,43-44H,9,11-15,17H2,1-8H3/b19-10+,20-16+/t23?,25?,26?,37-/m0/s1

InChI Key

ICCUZOIZSOBWFZ-DZSQDTLYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus	NPAtlas	29016131

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	4.57	ALOGPS
logP	7.35	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	181.36 m³·mol⁻¹	ChemAxon
Polarizability	71.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA022451

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134816186

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asperphenalenone D (NP0017064)

MOL for NP0017064 (Asperphenalenone D)

3D MOL for NP0017064 (Asperphenalenone D)

3D SDF for NP0017064 (Asperphenalenone D)

3D-SDF for NP0017064 (Asperphenalenone D)

PDB for NP0017064 (Asperphenalenone D)

3D PDB for NP0017064 (Asperphenalenone D)

SMILES for NP0017064 (Asperphenalenone D)

INCHI for NP0017064 (Asperphenalenone D)

Structure for NP0017064 (Asperphenalenone D)

3D Structure for NP0017064 (Asperphenalenone D)