NP-MRD: Showing NP-Card for Hypochromin A (NP0009033)

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Record Information

Version

2.0

Created at

2020-12-09 06:29:56 UTC

Updated at

2021-07-15 17:02:07 UTC

NP-MRD ID

NP0009033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hypochromin A

Provided By

NPAtlas

Description

Hypochromin A is found in Trichoderma vinosum. Based on a literature review very few articles have been published on hypochromin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106323D          

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M  END
> <DATABASE_ID>
NP0009033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=O)C(=C2C([H])=C3OC(=C([H])C(O[H])=C3C(O[H])=C12)C([H])([H])C(=O)C([H])([H])[H])C1=C2C([H])=C3OC(=C([H])C(O[H])=C3C(O[H])=C2C(O[H])=C([H])C1=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H24O12/c1-11(33)3-13-5-17(35)29-23(43-13)7-15-25(19(37)9-21(39)27(15)31(29)41)26-16-8-24-30(18(36)6-14(44-24)4-12(2)34)32(42)28(16)22(40)10-20(26)38/h5-11,33,35-36,39-42H,3-4H2,1-2H3/t11-/m0/s1

> <INCHI_KEY>
FATOQVKFHDKOOP-UHFFFAOYSA-N

> <FORMULA>
C32H24O12

> <MOLECULAR_WEIGHT>
600.532

> <EXACT_MASS>
600.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
60.726082390426264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6-trihydroxy-2-(2-oxopropyl)-9-{4,5,6-trihydroxy-2-[(2S)-2-hydroxypropyl]-8-oxo-8H-cyclohexa[g]chromen-9-yl}-8H-cyclohexa[g]chromen-8-one

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-1.1135928176666672

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.778629538476404

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.211056459859432

> <JCHEM_PKA_STRONGEST_BASIC>
2.9076903756212307

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999994

> <JCHEM_REFRACTIVITY>
168.3876

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6-trihydroxy-2-(2-oxopropyl)-9-{4,5,6-trihydroxy-2-[(2S)-2-hydroxypropyl]-8-oxocyclohexa[g]chromen-9-yl}cyclohexa[g]chromen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 42 43  2  0
 43 44  1  0
 44  5  1  0
 43  9  1  0
 41 12  1  0
 40 19  2  0
 40 25  1  0
 38 28  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
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  6 50  1  0
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 34 62  1  1
 35 63  1  0
 35 64  1  0
 35 65  1  0
 36 66  1  0
 39 67  1  0
 42 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       6.912   0.627   3.694  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.196   0.195   2.482  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.554   0.594   1.392  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.044  -0.726   2.621  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.492  -1.010   1.244  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.979  -2.070   0.516  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.483  -2.336  -0.737  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.931  -3.379  -1.510  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.481  -1.483  -1.209  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.955  -1.723  -2.476  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.462  -2.777  -3.160  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.966  -0.868  -2.920  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.414  -1.054  -4.151  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.811  -2.090  -5.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.412  -0.174  -4.582  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.026   0.869  -3.793  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.926   1.611  -4.250  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.523   1.071  -2.542  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.064   2.170  -1.707  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.609   3.427  -1.723  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.570   3.644  -2.512  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.167   4.446  -0.934  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.912   4.260  -0.026  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.288   5.330   0.722  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.465   2.999  -0.005  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.534   2.783   0.883  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.967   3.771   1.652  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.084   1.503   0.895  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.144   1.232   1.753  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.690   2.167   2.605  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.659  -0.062   1.728  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.144  -1.014   0.898  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.693  -2.395   0.868  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.863  -2.598   1.762  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.302  -4.053   1.636  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.937  -1.752   1.450  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.150  -0.727   0.105  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.631   0.481   0.094  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.578   0.753  -0.757  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.999   1.982  -0.815  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.510   0.191  -2.138  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.038   0.412  -0.897  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.026  -0.436  -0.444  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.553  -0.248   0.749  0.00  0.00           O+0
HETATM   45  H   UNK     0       6.205   0.896   4.511  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.533   1.508   3.445  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.567  -0.192   4.065  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.401  -1.685   3.065  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.258  -0.308   3.279  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.755  -2.693   0.937  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.633  -4.033  -1.262  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.329  -3.198  -4.015  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.376  -2.194  -5.907  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.002  -0.355  -5.567  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.615   5.447  -0.959  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.936   5.511   1.379  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.632   3.910   2.310  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.457   1.913   3.205  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.495  -0.268   2.417  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.982  -2.619  -0.193  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.878  -3.063   1.214  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.600  -2.419   2.814  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.127  -4.464   0.638  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.704  -4.632   2.371  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.354  -4.102   1.966  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.171  -1.798   0.504  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.193  -0.037  -1.407  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.701   1.228  -0.272  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   48   49                                             
CONECT    5    4    6   44                                                  
CONECT    6    5    7   50                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   51                                                       
CONECT    9    7   10   43                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   52                                                       
CONECT   12   10   13   41                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   53                                                       
CONECT   15   13   16   54                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   41                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   55                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   56                                                       
CONECT   25   23   26   40                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   57                                                       
CONECT   28   26   29   38                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   58                                                       
CONECT   31   29   32   59                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   60   61                                             
CONECT   34   33   35   36   62                                             
CONECT   35   34   63   64   65                                             
CONECT   36   34   66                                                       
CONECT   37   32   38                                                       
CONECT   38   37   39   28                                                  
CONECT   39   38   40   67                                                  
CONECT   40   39   19   25                                                  
CONECT   41   18   42   12                                                  
CONECT   42   41   43   68                                                  
CONECT   43   42   44    9                                                  
CONECT   44   43    5                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52   11                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   27                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   33                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   39                                                            
CONECT   68   42                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

RDKit          3D

68 73  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₂₄O₁₂

Average Mass

600.5320 Da

Monoisotopic Mass

600.12678 Da

IUPAC Name

4,5,6-trihydroxy-2-(2-oxopropyl)-9-{4,5,6-trihydroxy-2-[(2S)-2-hydroxypropyl]-8-oxo-8H-cyclohexa[g]chromen-9-yl}-8H-cyclohexa[g]chromen-8-one

Traditional Name

4,5,6-trihydroxy-2-(2-oxopropyl)-9-{4,5,6-trihydroxy-2-[(2S)-2-hydroxypropyl]-8-oxocyclohexa[g]chromen-9-yl}cyclohexa[g]chromen-8-one

CAS Registry Number

Not Available

SMILES

CC(O)CC1=CC(O)=C2C(O1)=CC1=C(C(=O)C=C(O)C1=C2O)C1=C2C=C3OC(CC(C)=O)=CC(O)=C3C(O)=C2C(O)=CC1=O

InChI Identifier

InChI=1S/C32H24O12/c1-11(33)3-13-5-17(35)29-23(43-13)7-15-25(19(37)9-21(39)27(15)31(29)41)26-16-8-24-30(18(36)6-14(44-24)4-12(2)34)32(42)28(16)22(40)10-20(26)38/h5-11,33,35-36,39-42H,3-4H2,1-2H3

InChI Key

FATOQVKFHDKOOP-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
Trichoderma vinosum	NPAtlas	20192239

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	0.34	ALOGPS
logP	-1.1	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.21	ChemAxon
pKa (Strongest Basic)	2.91	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	168.39 m³·mol⁻¹	ChemAxon
Polarizability	60.73 Å³	ChemAxon
Number of Rings	6	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

NPA002002

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434633

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135894421

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hypochromin A (NP0009033)

MOL for NP0009033 (Hypochromin A)

3D MOL for NP0009033 (Hypochromin A)

3D SDF for NP0009033 (Hypochromin A)

3D-SDF for NP0009033 (Hypochromin A)

PDB for NP0009033 (Hypochromin A)

3D PDB for NP0009033 (Hypochromin A)

SMILES for NP0009033 (Hypochromin A)

INCHI for NP0009033 (Hypochromin A)

Structure for NP0009033 (Hypochromin A)

3D Structure for NP0009033 (Hypochromin A)