NP-MRD: Showing NP-Card for Phaeosphaerin E (NP0010586)

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Record Information

Version

2.0

Created at

2021-01-05 20:03:15 UTC

Updated at

2021-07-15 17:06:30 UTC

NP-MRD ID

NP0010586

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phaeosphaerin E

Provided By

NPAtlas

Description

Phaeosphaerin E is found in Phaeosphaeria sp. Based on a literature review very few articles have been published on (1S,2S,21R,23S)-21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.0¹,¹⁰.0⁴,⁹.0⁸,¹³.0¹¹,²⁰.0¹²,¹⁷]Pentacosa-3,6,8,10,12,14,17,19-octaene-5,16-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107393D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242107393D          

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M  END
> <DATABASE_ID>
NP0010586

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C([H])=C(OC([H])([H])[H])C3=C2C2=C4C5=C3C(OC([H])([H])[H])=C([H])C(=O)C5=C(O[H])[C@]([H])(OC([H])([H])[H])[C@@]43O[C@@](O[C@@]([H])(C([H])([H])[H])C3([H])[H])(C(=O)C([H])([H])[H])C2=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O11/c1-10-9-29-23-21-17(26(35)28(29)39-6)13(33)8-15(37-4)19(21)18-14(36-3)7-12(32)16-20(18)22(23)24(27(38-5)25(16)34)30(40-10,41-29)11(2)31/h7-8,10,28,34-35H,9H2,1-6H3/t10-,28-,29-,30-/m0/s1

> <INCHI_KEY>
LOLQXQJJVXNMQZ-CYGBTTJPSA-N

> <FORMULA>
C30H26O11

> <MOLECULAR_WEIGHT>
562.527

> <EXACT_MASS>
562.147511657

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.472816886758324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,21R,23S)-21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.0^{1,10}.0^{4,9}.0^{8,13}.0^{11,20}.0^{12,17}]pentacosa-3,6,8(13),9,11,14,17,19-octaene-5,16-dione

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.0324469386666664

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.75147878950037

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.699364698395371

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8296895608716484

> <JCHEM_POLAR_SURFACE_AREA>
147.05

> <JCHEM_REFRACTIVITY>
147.05929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,21R,23S)-21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.0^{1,10}.0^{4,9}.0^{8,13}.0^{11,20}.0^{12,17}]pentacosa-3,6,8(13),9,11,14,17,19-octaene-5,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 73  0  0  0  0  0  0  0  0999 V2000
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  8 27  2  0
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 27 29  1  0
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 29 32  1  0
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 33 34  1  0
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 34 36  1  0
 36 37  1  0
 37 38  1  6
 38 39  1  0
 38 40  2  0
 37 41  1  0
 24  3  1  0
 41 32  1  0
 37  4  1  0
 26  5  1  0
 32  6  1  0
 15  7  2  0
 26 16  2  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 11 45  1  0
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 33 60  1  0
 34 61  1  6
 35 62  1  0
 35 63  1  0
 35 64  1  0
 39 65  1  0
 39 66  1  0
 39 67  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      -3.441  -3.649  -0.077  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.666  -3.088  -1.120  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.423  -2.515  -0.903  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.326  -1.192  -0.635  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.064  -0.637  -0.413  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.005   0.710  -0.135  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.255   1.291   0.081  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.278   2.646   0.350  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.516   3.228   0.574  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.525   4.468   0.822  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.655   2.507   0.529  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.658   1.120   0.253  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.876   0.528   0.238  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.053   1.305   0.492  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.448   0.529   0.032  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.380  -0.830  -0.243  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.496  -1.606  -0.302  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.759  -1.206  -0.115  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.843  -2.152  -0.210  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.326  -2.972  -0.588  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.092  -3.506  -0.799  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.933  -4.735  -1.056  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.959  -2.731  -0.741  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.285  -3.287  -0.957  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.351  -4.645  -1.231  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.105  -1.391  -0.462  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.201   3.391   0.327  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.337   4.758   0.620  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.146   2.926   0.015  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.029   3.521   0.914  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.989   4.271   0.259  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.259   1.425   0.058  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.819   1.056   1.467  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.226   0.555   1.319  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.726   0.145   2.670  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.294  -0.531   0.442  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.550  -0.332  -0.670  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.266  -0.706  -1.936  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.644  -1.185  -2.024  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.621  -0.592  -2.976  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.205   0.981  -0.830  0.00  0.00           O+0
HETATM   42  H   UNK     0      -4.518  -3.559  -0.326  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.238  -3.236   0.909  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.246  -4.762  -0.081  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.588   3.008   0.711  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.109   2.122  -0.276  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.005   1.779   1.476  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.935   0.679   0.339  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.775  -1.653   0.097  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.687  -2.968   0.545  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.890  -2.603  -1.201  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.180  -3.623  -0.646  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.260  -5.054  -1.391  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.291   5.381  -0.183  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.472   3.232  -1.015  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.686   4.740   0.964  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.579   3.599  -0.424  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.461   5.058  -0.348  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.158   0.324   1.948  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.835   1.960   2.099  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.869   1.387   0.963  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.701  -0.378   2.617  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.971  -0.538   3.115  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.823   1.037   3.311  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.093  -1.342  -1.028  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.682  -2.075  -2.683  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.242  -0.386  -2.534  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   45                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   46   47   48                                             
CONECT   15   12   16    7                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   49   50   51                                             
CONECT   20   17   21   52                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25    3                                                  
CONECT   25   24   53                                                       
CONECT   26   23    5   16                                                  
CONECT   27    8   28   29                                                  
CONECT   28   27   54                                                       
CONECT   29   27   30   32   55                                             
CONECT   30   29   31                                                       
CONECT   31   30   56   57   58                                             
CONECT   32   29   33   41    6                                             
CONECT   33   32   34   59   60                                             
CONECT   34   33   35   36   61                                             
CONECT   35   34   62   63   64                                             
CONECT   36   34   37                                                       
CONECT   37   36   38   41    4                                             
CONECT   38   37   39   40                                                  
CONECT   39   38   65   66   67                                             
CONECT   40   38                                                            
CONECT   41   37   32                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45   11                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   25                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   31                                                            
CONECT   57   31                                                            
CONECT   58   31                                                            
CONECT   59   33                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   35                                                            
CONECT   64   35                                                            
CONECT   65   39                                                            
CONECT   66   39                                                            
CONECT   67   39                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

RDKit          3D

67 73  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
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 39 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₁₁

Average Mass

562.5270 Da

Monoisotopic Mass

562.14751 Da

IUPAC Name

(1S,2S,21R,23S)-21-acetyl-3,18-dihydroxy-2,7,14,19-tetramethoxy-23-methyl-22,25-dioxaheptacyclo[19.3.1.0^{1,10}.0^{4,9}.0^{8,13}.0^{11,20}.0^{12,17}]pentacosa-3,6,8(13),9,11,14,17,19-octaene-5,16-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C(O)=C2C(=O)C=C(OC)C3=C4C(OC)=CC(=O)C5=C(O)C(OC)=C6C(=C45)C(=C23)[C@@]11C[C@H](C)O[C@]6(O1)C(C)=O

InChI Identifier

InChI=1S/C30H26O11/c1-10-9-29-23-21-17(26(35)28(29)39-6)13(33)8-15(37-4)19(21)18-14(36-3)7-12(32)16-20(18)22(23)24(27(38-5)25(16)34)30(40-10,41-29)11(2)31/h7-8,10,28,34-35H,9H2,1-6H3/t10-,28-,29-,30-/m0/s1

InChI Key

LOLQXQJJVXNMQZ-CYGBTTJPSA-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
Phaeosphaeria sp.	NPAtlas	22276650

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	2.21	ALOGPS
logP	2.03	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.7	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	147.06 m³·mol⁻¹	ChemAxon
Polarizability	55.47 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA012358

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437738

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136008192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phaeosphaerin E (NP0010586)

MOL for NP0010586 (Phaeosphaerin E)

3D MOL for NP0010586 (Phaeosphaerin E)

3D SDF for NP0010586 (Phaeosphaerin E)

3D-SDF for NP0010586 (Phaeosphaerin E)

PDB for NP0010586 (Phaeosphaerin E)

3D PDB for NP0010586 (Phaeosphaerin E)

SMILES for NP0010586 (Phaeosphaerin E)

INCHI for NP0010586 (Phaeosphaerin E)

Structure for NP0010586 (Phaeosphaerin E)

3D Structure for NP0010586 (Phaeosphaerin E)