NP-MRD: Showing NP-Card for Asterriquinone B1 (NP0003635)

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Record Information

Version

1.0

Created at

2020-12-09 00:49:45 UTC

Updated at

2021-07-15 16:46:57 UTC

NP-MRD ID

NP0003635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asterriquinone B1

Provided By

NPAtlas

Description

Asterriquinone B1 is found in Aspergillus terreus. It was first documented in 2001 (PMID: 11269708). Based on a literature review very few articles have been published on 2,5-dimethoxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117493D          

 74 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 33 34  1  0
 34 35  2  0
 21 36  2  0
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 36 39  1  0
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 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 38 72  1  0
 38 73  1  0
 38 74  1  0
M  END


  Mrv1652306242117493D          

 74 78  0  0  0  0            999 V2000
   -6.6758    2.2822   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0151    1.7662   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    1.2748   -0.8539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0037    1.2151   -2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    2.3808   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -0.0328   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8264   -0.6521    0.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488   -1.8538    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4868   -2.8689    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9771   -4.0546    1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267   -4.2439    1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -3.2253    1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6742   -0.9247    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -0.7761    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -1.5753   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4708   -2.3196   -1.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -0.6142   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -0.4955   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -1.4863   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -0.9789   -0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    0.3320   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    1.2648   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    1.0087   -0.8517 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0653    1.0876    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736    0.1542    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -1.0962    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2606    0.3345    2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975    2.5680   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    2.8844   -1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.9398   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    0.6506   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    0.2055    0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    1.0659    1.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    2.3389    2.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.1260    0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    0.8828    1.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0895   -3.1789   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.4239   -3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.5264    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -1.5115   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7643   -0.0229   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4852   -0.8176   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2616    0.8439    2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3155   -0.6065    3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    3.3439   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5185    2.3741    2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1737    2.9053    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
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  3  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 25 26  2  0  0  0  0
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 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C(C1=C(C2=C([H])C([H])=C([H])C([H])=C2N1[H])C1=C(OC([H])([H])[H])C(=O)C(C2=C([H])N([H])C3=C(C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C1=O)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N2O4/c1-8-34(4,5)33-25(22-13-9-10-15-24(22)36-33)27-30(38)31(39-6)26(29(37)32(27)40-7)23-18-35-28-20(17-16-19(2)3)12-11-14-21(23)28/h8-16,18,35-36H,1,17H2,2-7H3

> <INCHI_KEY>
RTPUFVIDLSEXOV-UHFFFAOYSA-N

> <FORMULA>
C34H34N2O4

> <MOLECULAR_WEIGHT>
534.656

> <EXACT_MASS>
534.251857583

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
61.1315971812479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dimethoxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
7.080357876333334

> <ALOGPS_LOGS>
-7.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.27670332414598

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.598283145458794

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6681085145977175

> <JCHEM_POLAR_SURFACE_AREA>
84.18

> <JCHEM_REFRACTIVITY>
162.97449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethoxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
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   -6.0151    1.7662   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0037    1.2151   -2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    2.3808   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -0.0328   -0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8264   -0.6521    0.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488   -1.8538    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0020   -1.4863   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2084   -5.1470    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9149   -1.3895   -3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -3.1789   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.4239   -3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.5264    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -1.5115   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712    1.7508   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -0.0229   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0436   -1.5471    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3534   -1.8706    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852   -0.8176   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5185    2.3741    2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    2.9982    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    2.9053    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
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  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 21 36  2  0
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 37 38  1  0
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 14  6  2  0
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 13  8  1  0
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 38 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.676   2.282  -0.026  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.015   1.766  -1.037  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.587   1.275  -0.854  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.004   1.215  -2.256  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.911   2.381  -0.113  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.641  -0.033  -0.210  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.826  -0.652   0.083  0.00  0.00           N+0
HETATM    8  C   UNK     0      -5.649  -1.854   0.622  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.487  -2.869   1.083  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.977  -4.055   1.606  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.627  -4.244   1.677  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.801  -3.225   1.215  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.319  -2.058   0.701  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.674  -0.925   0.184  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.235  -0.776   0.143  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.572  -1.575  -0.714  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.295  -2.475  -1.498  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.428  -2.336  -2.896  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.126  -1.547  -0.859  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.471  -2.320  -1.687  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.620  -0.614  -0.033  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.060  -0.496  -0.161  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.002  -1.486  -0.023  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.235  -0.979  -0.241  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.153   0.332  -0.525  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.099   1.265  -0.832  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.545   1.009  -0.852  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.065   1.088   0.526  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.774   0.154   1.088  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.138  -1.096   0.401  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.261   0.335   2.493  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.697   2.568  -1.109  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.362   2.884  -1.067  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.420   1.940  -0.757  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.790   0.651  -0.480  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.011   0.206   0.849  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.787   1.066   1.605  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.365   2.339   2.013  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.438   0.126   0.942  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.996   0.883   1.769  0.00  0.00           O+0
HETATM   41  H   UNK     0      -6.263   2.391   0.975  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.685   2.630  -0.158  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.496   1.692  -2.001  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.917   1.198  -2.291  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.308   2.191  -2.739  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.487   0.423  -2.856  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.808   2.456  -0.312  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.102   2.396   0.973  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.287   3.394  -0.464  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.808  -0.280  -0.074  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.552  -2.727   1.028  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.677  -4.824   1.954  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.208  -5.147   2.076  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.735  -3.381   1.274  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.915  -1.389  -3.198  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.090  -3.179  -3.239  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.480  -2.424  -3.443  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.785  -2.526   0.224  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.122  -1.512  -0.202  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.071   1.751  -1.488  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.764  -0.023  -1.237  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.856   1.987   1.141  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.044  -1.547   0.920  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.353  -1.871   0.381  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.485  -0.818  -0.640  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.615   1.044   3.074  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.262   0.844   2.400  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.316  -0.607   3.059  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.425   3.344  -1.358  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.028   3.891  -1.278  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.351   2.196  -0.740  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.519   2.374   2.645  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.116   2.998   1.125  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.174   2.905   2.529  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   44   45   46                                             
CONECT    5    3   47   48   49                                             
CONECT    6    3    7   14                                                  
CONECT    7    6    8   50                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   51                                                  
CONECT   10    9   11   52                                                  
CONECT   11   10   12   53                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15    6                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   55   56   57                                             
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   36                                                  
CONECT   22   21   23   35                                                  
CONECT   23   22   24   58                                                  
CONECT   24   23   25   59                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   60   61                                             
CONECT   28   27   29   62                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   63   64   65                                             
CONECT   31   29   66   67   68                                             
CONECT   32   26   33   69                                                  
CONECT   33   32   34   70                                                  
CONECT   34   33   35   71                                                  
CONECT   35   34   22   25                                                  
CONECT   36   21   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   72   73   74                                             
CONECT   39   36   40   15                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    7                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   38                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
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   -4.2084   -5.1470    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -3.3807    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -1.3895   -3.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0895   -3.1789   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.4239   -3.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.5264    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -1.5115   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0712    1.7508   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -0.0229   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8560    1.9874    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436   -1.5471    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3534   -1.8706    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852   -0.8176   -0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146    1.0437    3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616    0.8439    2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3155   -0.6065    3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    3.3439   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279    3.8911   -1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    2.1959   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    2.3741    2.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    2.9982    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    2.9053    2.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
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 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 26 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 21 36  2  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  2  0
 14  6  2  0
 39 15  1  0
 13  8  1  0
 35 22  1  0
 35 25  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  7 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 23 58  1  0
 24 59  1  0
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 30 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 38 72  1  0
 38 73  1  0
 38 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₃₄N₂O₄

Average Mass

534.6560 Da

Monoisotopic Mass

534.25186 Da

IUPAC Name

2,5-dimethoxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

Traditional Name

2,5-dimethoxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=C(C2=CNC3=C2C=CC=C3CC=C(C)C)C(=O)C(OC)=C(C2=C(NC3=CC=CC=C23)C(C)(C)C=C)C1=O

InChI Identifier

InChI=1S/C34H34N2O4/c1-8-34(4,5)33-25(22-13-9-10-15-24(22)36-33)27-30(38)31(39-6)26(29(37)32(27)40-7)23-18-35-28-20(17-16-19(2)3)12-11-14-21(23)28/h8-16,18,35-36H,1,17H2,2-7H3

InChI Key

RTPUFVIDLSEXOV-UHFFFAOYSA-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 terreus	NPAtlas	11269708

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylquinones

Alternative Parents

Substituents

Prenylbenzoquinone
Indole
Indole or derivatives
P-benzoquinone
Quinone
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Vinylogous ester
Ketone
Cyclic ketone
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.85	ALOGPS
logP	7.08	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.18 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	162.97 m³·mol⁻¹	ChemAxon
Polarizability	61.13 Å³	ChemAxon
Number of Rings	5	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

NPA001834

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8004293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9828553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tatsuta K, Mukai H, Mitsumoto K: Short and convergent synthesis of asterriquinone B1 and demethylasterriquinone B1. J Antibiot (Tokyo). 2001 Jan;54(1):105-8. doi: 10.7164/antibiotics.54.105. [PubMed:11269708 ]

Showing NP-Card for Asterriquinone B1 (NP0003635)

MOL for NP0003635 (Asterriquinone B1)

3D MOL for NP0003635 (Asterriquinone B1)

3D SDF for NP0003635 (Asterriquinone B1)

3D-SDF for NP0003635 (Asterriquinone B1)

PDB for NP0003635 (Asterriquinone B1)

3D PDB for NP0003635 (Asterriquinone B1)

SMILES for NP0003635 (Asterriquinone B1)

INCHI for NP0003635 (Asterriquinone B1)

Structure for NP0003635 (Asterriquinone B1)

3D Structure for NP0003635 (Asterriquinone B1)