NP-MRD: Showing NP-Card for Pusilatin E (NP0083185)

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Record Information

Version

2.0

Created at

2022-04-29 04:13:56 UTC

Updated at

2022-04-29 04:13:56 UTC

NP-MRD ID

NP0083185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pusilatin E

Description

Pusilatin E belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Pusilatin E is found in Riccardia multifida and Riccardia multifida ssp.decrescens. Pusilatin E is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502542D          

 66 75  0  0  0  0            999 V2000
   -8.9065   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6678   -0.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8646   -1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6260   -1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8227   -1.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3483    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9780    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937    0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797    0.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -0.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7520   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8197   -2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672   -1.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735   -2.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -1.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6487    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083   -0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1061   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6040    0.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3144   -1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6823   -1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7242   -2.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3563   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4046   -3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -3.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6305   -4.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2600   -2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -2.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -3.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3000   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  6 23  1  0  0  0  0
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 20 26  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 39 40  1  0  0  0  0
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 40 42  2  0  0  0  0
 36 42  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 33 59  2  0  0  0  0
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 31 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 62  1  0  0  0  0
 62 63  2  0  0  0  0
 53 63  1  0  0  0  0
 13 64  1  0  0  0  0
 64 65  2  0  0  0  0
 10 65  1  0  0  0  0
  7 66  2  0  0  0  0
  3 66  1  0  0  0  0
M  END

     RDKit          3D

116125  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004251502542D          

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M  END
> <DATABASE_ID>
NP0083185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(CCC3=CC=C(OC4=CC(CCC5=CC=C2C(O)=C5)=CC(=C4O)C2=CC4=CC(OC5=CC=C(CCC6=CC(OC)=CC=C6C6=CC=C(CC4)C=C6O)C=C5)=C2O)C=C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C58H50O8/c1-63-45-21-25-47-41(33-45)15-7-35-9-17-43(18-10-35)65-55-31-39(5-3-37-13-23-49(47)53(59)29-37)27-51(57(55)61)52-28-40-6-4-38-14-24-50(54(60)30-38)48-26-22-46(64-2)34-42(48)16-8-36-11-19-44(20-12-36)66-56(32-40)58(52)62/h9-14,17-34,59-62H,3-8,15-16H2,1-2H3

> <INCHI_KEY>
VPTMTVAGSCSUCT-UHFFFAOYSA-N

> <FORMULA>
C58H50O8

> <MOLECULAR_WEIGHT>
875.03

> <EXACT_MASS>
874.35056857

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
95.32763576331834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-{16,25-dihydroxy-5-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(24),2,4,6,10,12,15,17,19(27),22,25,28-dodecaen-17-yl}-5-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(25),2,4,6,10,12,15(27),16,18,22(26),23,28-dodecaene-16,24-diol

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
14.584851586

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.766913377785208

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.97117812105504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3927451779378406

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
260.0349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.40e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-{16,25-dihydroxy-5-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(24),2,4,6,10,12,15,17,19(27),22,25,28-dodecaen-17-yl}-5-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(25),2,4,6,10,12,15(27),16,18,22(26),23,28-dodecaene-16,24-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -16.625  -0.065   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -16.180  -1.539   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -14.681  -1.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.235  -3.364   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.736  -3.716   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.682  -2.593   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.127  -1.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.850   0.573   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.906   1.927   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.292   2.637   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.762   1.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.286   0.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.141   1.839   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.815   0.714   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.804  -0.619   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.588  -1.954   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.164  -3.484   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.137  -4.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.455  -5.721   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.136  -5.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.584  -6.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.864  -5.592   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.854  -4.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.426  -3.421   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.272  -1.889   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.164  -4.270   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.623  -3.740   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.642  -2.553   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.247  -1.099   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.211   0.041   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.119  -2.781   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.861  -1.595   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.402  -1.851   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.376  -0.530   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.693   0.386   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.375   0.509   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.402  -1.065   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.665  -1.914   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.092  -1.325   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.102   0.257   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.461   0.982   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.823   1.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.920  -2.742   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.974  -1.619   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.474  -1.970   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.919  -3.444   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.418  -3.796   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.472  -2.673   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.865  -4.567   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.366  -4.216   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.089  -5.908   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.145  -7.262   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.531  -7.972   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.378  -9.045   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.910  -8.670   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.380  -7.173   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.054  -6.049   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.043  -4.715   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.827  -3.381   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.485  -4.236   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.551  -5.375   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.525  -6.130   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.000  -6.495   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -6.672   3.335   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.140   3.711   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -13.627  -0.767   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   66                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8   66                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   65                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   64                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    6   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20                                                       
CONECT   27   17   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   15   30                                                  
CONECT   30   29                                                            
CONECT   31   28   32   60                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   59                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   36                                                       
CONECT   43   39   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50                                                       
CONECT   50   49   43   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   63                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58   33                                                       
CONECT   60   58   31   61                                                  
CONECT   61   60                                                            
CONECT   62   56   63                                                       
CONECT   63   62   53                                                       
CONECT   64   13   65                                                       
CONECT   65   64   10                                                       
CONECT   66    7    3                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₅₀O₈

Average Mass

875.0300 Da

Monoisotopic Mass

874.35057 Da

IUPAC Name

17-{16,25-dihydroxy-5-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(24),2,4,6,10,12,15,17,19(27),22,25,28-dodecaen-17-yl}-5-methoxy-14-oxapentacyclo[20.2.2.2¹⁰,¹³.1¹⁵,¹⁹.0²,⁷]nonacosa-1(25),2,4,6,10,12,15(27),16,18,22(26),23,28-dodecaene-16,24-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(CCC3=CC=C(OC4=CC(CCC5=CC=C2C(O)=C5)=CC(=C4O)C2=CC4=CC(OC5=CC=C(CCC6=CC(OC)=CC=C6C6=CC=C(CC4)C=C6O)C=C5)=C2O)C=C3)=C1

InChI Identifier

InChI=1S/C58H50O8/c1-63-45-21-25-47-41(33-45)15-7-35-9-17-43(18-10-35)65-55-31-39(5-3-37-13-23-49(47)53(59)29-37)27-51(57(55)61)52-28-40-6-4-38-14-24-50(54(60)30-38)48-26-22-46(64-2)34-42(48)16-8-36-11-19-44(20-12-36)66-56(32-40)58(52)62/h9-14,17-34,59-62H,3-8,15-16H2,1-2H3

InChI Key

VPTMTVAGSCSUCT-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
Riccardia multifida	LOTUS Database	35616633
Riccardia multifida ssp.decrescens	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Oxyneolignan skeleton
Diaryl ether
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	8.75	ALOGPS
logP	14.58	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	260.04 m³·mol⁻¹	ChemAxon
Polarizability	95.33 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10748211

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pusilatin E (NP0083185)

MOL for NP0083185 (Pusilatin E)

3D MOL for NP0083185 (Pusilatin E)

3D SDF for NP0083185 (Pusilatin E)

3D-SDF for NP0083185 (Pusilatin E)

PDB for NP0083185 (Pusilatin E)

3D PDB for NP0083185 (Pusilatin E)

SMILES for NP0083185 (Pusilatin E)

INCHI for NP0083185 (Pusilatin E)

Structure for NP0083185 (Pusilatin E)

3D Structure for NP0083185 (Pusilatin E)