NP-MRD: Showing NP-Card for Asterriquinone CT5 (NP0023300)

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Record Information

Version

2.0

Created at

2021-01-06 08:24:10 UTC

Updated at

2021-07-15 17:41:23 UTC

NP-MRD ID

NP0023300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asterriquinone CT5

Provided By

NPAtlas

Description

Asterriquinone CT5 is found in Aspergillus terreus. Based on a literature review very few articles have been published on 2,5-dihydroxy-3,6-bis[2-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105413D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242105413D          

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M  END
> <DATABASE_ID>
NP0023300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)C(O[H])=C(C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30N2O4/c1-17(2)13-15-23-25(19-9-5-7-11-21(19)33-23)27-29(35)31(37)28(32(38)30(27)36)26-20-10-6-8-12-22(20)34-24(26)16-14-18(3)4/h5-14,33-35,38H,15-16H2,1-4H3

> <INCHI_KEY>
UVEJUMDZGOFSGL-UHFFFAOYSA-N

> <FORMULA>
C32H30N2O4

> <MOLECULAR_WEIGHT>
506.602

> <EXACT_MASS>
506.220557454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.43769252864952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
6.505819351333333

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.550888034217545

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.5285541244169805

> <JCHEM_PKA_STRONGEST_BASIC>
-5.178399904221714

> <JCHEM_POLAR_SURFACE_AREA>
106.18

> <JCHEM_REFRACTIVITY>
154.58939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
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 34 21  1  0
 34 29  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
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  4 45  1  0
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 28 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 36 68  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       3.496   3.947   1.593  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.765   3.286   0.290  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.810   3.797  -0.634  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.073   2.234  -0.062  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.274   1.493  -1.367  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.651   0.075  -1.085  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.924  -0.407  -1.164  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.956  -1.706  -0.824  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.000  -2.635  -0.750  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.736  -3.935  -0.365  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.445  -4.319  -0.054  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.410  -3.429  -0.119  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.684  -2.126  -0.506  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.891  -0.992  -0.679  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.454  -1.024  -0.483  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.987  -1.344   0.710  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.833  -1.651   1.795  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.474  -1.376   0.881  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.865  -1.696   2.058  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.414  -1.078  -0.182  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.855  -1.158  -0.007  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.711  -0.499   0.844  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.354   0.561   1.786  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.124   1.873   1.104  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.816   2.965   1.339  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.923   3.065   2.308  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.457   4.214   0.568  0.00  0.00           C+0
HETATM   28  N   UNK     0      -4.979  -0.950   0.667  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.973  -1.894  -0.289  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.006  -2.656  -0.829  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.687  -3.557  -1.804  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.391  -3.715  -2.246  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.347  -2.959  -1.714  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.677  -2.052  -0.732  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.898  -0.762  -1.373  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.770  -0.472  -2.412  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.553  -0.720  -1.581  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.926  -0.414  -2.745  0.00  0.00           O+0
HETATM   39  H   UNK     0       2.661   3.470   2.139  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.406   3.840   2.213  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.256   5.020   1.442  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.271   4.074  -1.583  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.588   3.043  -0.812  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.221   4.759  -0.240  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.303   1.839   0.591  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.147   2.027  -1.845  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.350   1.641  -1.904  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.737   0.185  -1.454  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.014  -2.302  -1.002  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.546  -4.652  -0.309  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.222  -5.343   0.251  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.375  -3.703   0.114  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.864  -2.579   2.194  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.490   0.335   2.388  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.190   0.749   2.527  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.329   1.911   0.369  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.594   2.175   2.302  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.588   3.911   1.976  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.593   3.351   3.332  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.368   5.040   1.327  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.238   4.486  -0.154  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.505   4.097   0.049  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.788  -0.590   1.207  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.995  -2.487  -0.443  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.489  -4.166  -2.241  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.129  -4.430  -3.022  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.341  -3.106  -2.075  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.470  -0.576  -3.379  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   42   43   44                                             
CONECT    4    2    5   45                                                  
CONECT    5    4    6   46   47                                             
CONECT    6    5    7   14                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   49                                                  
CONECT   10    9   11   50                                                  
CONECT   11   10   12   51                                                  
CONECT   12   11   13   52                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15    6                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   53                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   35                                                  
CONECT   21   20   22   34                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   54   55                                             
CONECT   24   23   25   56                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   57   58   59                                             
CONECT   27   25   60   61   62                                             
CONECT   28   22   29   63                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   64                                                  
CONECT   31   30   32   65                                                  
CONECT   32   31   33   66                                                  
CONECT   33   32   34   67                                                  
CONECT   34   33   21   29                                                  
CONECT   35   20   36   37                                                  
CONECT   36   35   68                                                       
CONECT   37   35   38   15                                                  
CONECT   38   37                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   17                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   36                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
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 36 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀N₂O₄

Average Mass

506.6020 Da

Monoisotopic Mass

506.22056 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(C2=CC=CC=C2N1)C1=C(O)C(=O)C(C2=C(CC=C(C)C)NC3=CC=CC=C23)=C(O)C1=O

InChI Identifier

InChI=1S/C32H30N2O4/c1-17(2)13-15-23-25(19-9-5-7-11-21(19)33-23)27-29(35)31(37)28(32(38)30(27)36)26-20-10-6-8-12-22(20)34-24(26)16-14-18(3)4/h5-14,33-35,38H,15-16H2,1-4H3

InChI Key

UVEJUMDZGOFSGL-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	8931717

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
P-benzoquinone
Quinone
Substituted pyrrole
Benzenoid
Pyrrole
Vinylogous acid
Heteroaromatic compound
Cyclic ketone
Ketone
Azacycle
Enol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen 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	4.48	ALOGPS
logP	6.51	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	5.53	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.18 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	154.59 m³·mol⁻¹	ChemAxon
Polarizability	57.44 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

NPA006917

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

341546

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

385443

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asterriquinone CT5 (NP0023300)

MOL for NP0023300 (Asterriquinone CT5)

3D MOL for NP0023300 (Asterriquinone CT5)

3D SDF for NP0023300 (Asterriquinone CT5)

3D-SDF for NP0023300 (Asterriquinone CT5)

PDB for NP0023300 (Asterriquinone CT5)

3D PDB for NP0023300 (Asterriquinone CT5)

SMILES for NP0023300 (Asterriquinone CT5)

INCHI for NP0023300 (Asterriquinone CT5)

Structure for NP0023300 (Asterriquinone CT5)

3D Structure for NP0023300 (Asterriquinone CT5)