NP-MRD: Showing NP-Card for Asperlactone G (NP0018956)

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Record Information

Version

2.0

Created at

2021-01-06 04:31:41 UTC

Updated at

2021-07-15 17:29:38 UTC

NP-MRD ID

NP0018956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperlactone G

Provided By

NPAtlas

Description

Asperlactone G is found in Aspergillus sp. Based on a literature review very few articles have been published on Asperlactone G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104403D          

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  Mrv1652306242104403D          

 71 73  0  0  0  0            999 V2000
   -2.0016   -0.0026   -3.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -0.0767   -2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -0.7367   -1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -1.2654   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -0.7990   -0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7645    0.4567    0.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6811    0.7290    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -0.0430    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    0.0399    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -0.8125    1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1800   -2.0606    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181   -2.3902    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -3.6750   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -1.5640    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    0.8460   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    0.9207   -0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    1.5957   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    1.5549   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    2.4689   -1.5732 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5547    4.3343    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    3.8857    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    5.7167    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629   -1.7421    0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -2.8018    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -3.8181    1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7285   -0.7501   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -2.2391    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547   -1.2254    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7470    2.2535   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30  5  1  0  0  0  0
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 18  7  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
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 36 70  1  0  0  0  0
 37 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(OC([H])([H])[H])C(=O)O[C@]1(C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C(=C(O[H])C([H])=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O7/c1-18(2)7-9-21-16-25(32)22(10-8-19(3)4)15-23(21)17-30(29(34)36-6)26(27(35-5)28(33)37-30)20-11-13-24(31)14-12-20/h7-8,11-16,31-32H,9-10,17H2,1-6H3/t30-/m1/s1

> <INCHI_KEY>
XQXSEMAYCSHZGM-SSEXGKCCSA-N

> <FORMULA>
C30H34O7

> <MOLECULAR_WEIGHT>
506.595

> <EXACT_MASS>
506.230453435

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.48822508446686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-{[4-hydroxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-4-methoxy-5-oxo-2,5-dihydrofuran-2-carboxylate

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
6.421613135333333

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.431274255195671

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.807755544191107

> <JCHEM_PKA_STRONGEST_BASIC>
-5.010850908874596

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
144.72169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-2-{[4-hydroxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   -2.0016   -0.0026   -3.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -0.0767   -2.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -0.7367   -1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602   -1.2654   -2.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -0.7990   -0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7645    0.4567    0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    0.7290    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -0.0430    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125    0.0399    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -0.8125    1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -2.0606    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181   -2.3902    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -3.6750   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -1.5640    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    0.8460   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    0.9207   -0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0677    1.5549   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    2.4689   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    3.7525   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    4.3343    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    3.8857    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051    5.7167    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4380   -1.1078    2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -0.2037    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -2.7354    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -3.9467   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3815   -3.5924   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -4.4471    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7285   -0.7501   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001   -2.2391    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4547   -1.2254    1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.5327   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    2.2535   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    2.6237   -2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    2.0434   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    4.3761   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    4.6685    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    2.9506    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    3.9602    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    5.5530    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216    6.4611   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    6.0323    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -2.3332    2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -3.4952    3.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2938   -4.1443    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923   -2.9039   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959   -2.3825   -0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5886   -0.7066   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294    1.6390    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    1.0781    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
  5 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
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 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 30  5  1  0
 37 31  1  0
 18  7  1  0
  1 38  1  0
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  1 40  1  0
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  8 43  1  0
 10 44  1  0
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 11 46  1  0
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 29 64  1  0
 29 65  1  0
 29 66  1  0
 32 67  1  0
 33 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  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      -2.002  -0.003  -3.929  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.070  -0.077  -2.518  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.102  -0.737  -1.768  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.160  -1.265  -2.414  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.206  -0.799  -0.314  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.765   0.457   0.439  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.681   0.729   0.157  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.583  -0.043   0.889  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.913   0.040   0.553  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.869  -0.813   1.316  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.180  -2.061   0.585  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.418  -2.390   0.289  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.656  -3.675  -0.456  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.588  -1.564   0.654  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.362   0.846  -0.462  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.715   0.921  -0.800  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.444   1.596  -1.160  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.068   1.555  -0.861  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.149   2.469  -1.573  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.030   3.753  -0.880  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.555   4.334   0.112  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.680   3.886   0.949  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.005   5.717   0.499  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.163  -1.742   0.075  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.719  -2.802   0.718  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.144  -3.818   1.201  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.150  -2.563   0.759  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.087  -3.430   1.342  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.519  -3.336   2.680  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.444  -1.400   0.162  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.853  -0.970   0.049  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.827  -1.901  -0.307  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.159  -1.617  -0.430  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.558  -0.311  -0.181  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.903  -0.035  -0.308  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.619   0.626   0.171  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.268   0.306   0.289  0.00  0.00           C+0
HETATM   38  H   UNK     0      -1.189  -0.601  -4.365  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.787   1.076  -4.177  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.992  -0.224  -4.372  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.354   1.349   0.185  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.862   0.253   1.515  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.238  -0.695   1.708  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.438  -1.108   2.305  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.752  -0.204   1.551  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.349  -2.735   0.282  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.715  -3.947  -0.379  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.381  -3.592  -1.526  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.030  -4.447   0.062  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.729  -0.750  -0.067  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.500  -2.239   0.622  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.455  -1.225   1.704  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.973   1.533  -1.556  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.747   2.253  -1.978  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.475   2.624  -2.640  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.898   2.043  -1.630  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.885   4.376  -1.323  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.826   4.668   1.771  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.546   2.951   1.477  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.659   3.960   0.378  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.097   5.553   0.564  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.222   6.461  -0.258  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.350   6.032   1.473  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.974  -2.333   2.799  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.669  -3.495   3.372  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.294  -4.144   2.801  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.492  -2.904  -0.494  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.896  -2.382  -0.714  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.589  -0.707  -0.563  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.929   1.639   0.363  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.587   1.078   0.574  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24   30                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6    8   18                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   44   45                                             
CONECT   11   10   12   46                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   47   48   49                                             
CONECT   14   12   50   51   52                                             
CONECT   15    9   16   17                                                  
CONECT   16   15   53                                                       
CONECT   17   15   18   54                                                  
CONECT   18   17   19    7                                                  
CONECT   19   18   20   55   56                                             
CONECT   20   19   21   57                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   58   59   60                                             
CONECT   23   21   61   62   63                                             
CONECT   24    5   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   64   65   66                                             
CONECT   30   27   31    5                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   67                                                  
CONECT   33   32   34   68                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   69                                                       
CONECT   36   34   37   70                                                  
CONECT   37   36   31   71                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   37                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
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    6.5880   -1.5640    0.6541 C   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  2  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
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  9 15  2  0
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  5 24  1  0
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 25 26  2  0
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 27 28  1  0
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 37 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (2R)-2-{[4-hydroxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-4-methoxy-5-oxo-2,5-dihydrofuran-2-carboxylic acid	Generator

Chemical Formula

C₃₀H₃₄O₇

Average Mass

506.5950 Da

Monoisotopic Mass

506.23045 Da

IUPAC Name

methyl (2R)-2-{[4-hydroxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-4-methoxy-5-oxo-2,5-dihydrofuran-2-carboxylate

Traditional Name

methyl (2R)-2-{[4-hydroxy-2,5-bis(3-methylbut-2-en-1-yl)phenyl]methyl}-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(CC2=C(CC=C(C)C)C=C(O)C(CC=C(C)C)=C2)OC(=O)C(OC)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C30H34O7/c1-18(2)7-9-21-16-25(32)22(10-8-19(3)4)15-23(21)17-30(29(34)36-6)26(27(35-5)28(33)37-30)20-11-13-24(31)14-12-20/h7-8,11-16,31-32H,9-10,17H2,1-6H3/t30-/m1/s1

InChI Key

XQXSEMAYCSHZGM-SSEXGKCCSA-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 sp.	NPAtlas	30496809

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	5.39	ALOGPS
logP	6.42	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.72 m³·mol⁻¹	ChemAxon
Polarizability	54.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA026896

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683303

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asperlactone G (NP0018956)

MOL for NP0018956 (Asperlactone G)

3D MOL for NP0018956 (Asperlactone G)

3D SDF for NP0018956 (Asperlactone G)

3D-SDF for NP0018956 (Asperlactone G)

PDB for NP0018956 (Asperlactone G)

3D PDB for NP0018956 (Asperlactone G)

SMILES for NP0018956 (Asperlactone G)

INCHI for NP0018956 (Asperlactone G)

Structure for NP0018956 (Asperlactone G)

3D Structure for NP0018956 (Asperlactone G)