NP-MRD: Showing NP-Card for kaurabassin A (NP0037000)

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Record Information

Version

2.0

Created at

2021-06-20 20:01:45 UTC

Updated at

2021-06-30 00:08:57 UTC

NP-MRD ID

NP0037000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kaurabassin A

Provided By

JEOL Database JEOL Logo

Description

kaurabassin A is found in Pyrenacantha kaurabassana. kaurabassin A was first documented in 2012 (Omolo, J. J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122013D          

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M  END


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M  END
> <DATABASE_ID>
NP0037000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C(=C([H])C2=C1OC1=C(C2=O)C(O[H])=C2C(OC([H])([H])[H])=C(C([H])=C(O[H])C2=C1O[H])C1=C2C(=C([H])C(OC([H])([H])[H])=C1[H])C(=O)O[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O11/c1-11-5-18-24(33)23-25(34)22-21(26(35)29(23)42-27(18)19(6-11)30(36)37)20(32)10-16(28(22)40-4)15-8-13(39-3)9-17-14(15)7-12(2)41-31(17)38/h5-6,8-10,12,32,34-35H,7H2,1-4H3,(H,36,37)/t12-/m0/s1

> <INCHI_KEY>
GBFOEXMORHPKOK-LBPRGKRZSA-N

> <FORMULA>
C31H24O11

> <MOLECULAR_WEIGHT>
572.522

> <EXACT_MASS>
572.131861593

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
59.328610292983946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,11-trihydroxy-10-methoxy-9-[(3S)-7-methoxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-5-yl]-2-methyl-12-oxo-12H-5-oxatetracene-4-carboxylic acid

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
5.451248634999999

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.512105035573767

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.421750672503784

> <JCHEM_PKA_STRONGEST_BASIC>
-3.76418197422715

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
149.32289999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,11-trihydroxy-10-methoxy-9-[(3S)-7-methoxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-5-yl]-2-methyl-12-oxo-5-oxatetracene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 71  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.569  -3.972  -5.736  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.236  -3.384  -4.484  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.000  -3.670  -3.974  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.041  -4.485  -4.562  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.811  -4.696  -3.922  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.529  -4.089  -2.684  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.483  -3.236  -2.093  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.247  -2.536  -0.815  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.964  -2.923   0.316  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.738  -2.303   1.540  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.504  -2.775   2.577  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.780  -1.274   1.711  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.533  -0.658   2.964  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.259  -1.059   4.071  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.576   0.341   3.130  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.443   0.844   4.396  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.484   1.825   4.639  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.600   2.312   5.950  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.271   1.757   7.025  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.114   0.886   6.904  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.040   2.330   8.220  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.541   3.318   6.231  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.356   3.846   5.218  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.381   4.896   5.537  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.241   3.341   3.919  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.305   2.341   3.638  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.171   1.808   2.272  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.865   2.217   1.349  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.168   0.757   2.044  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.049   0.177   0.784  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.702   0.602  -0.290  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.030  -0.846   0.579  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.315  -1.481  -0.677  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.607  -1.118  -1.806  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.280  -0.066  -2.501  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.716  -3.057  -2.751  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.179  -4.354  -2.068  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.248  -5.769  -2.437  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.643  -6.078  -1.911  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.280  -5.924  -3.868  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.798  -5.548  -4.603  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.930  -5.880  -5.774  0.00  0.00           O+0
HETATM   43  H   UNK     0      -6.579  -3.645  -6.001  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.578  -5.065  -5.669  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.891  -3.629  -6.525  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.216  -4.968  -5.519  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.700  -3.723   0.257  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.250  -2.267   3.376  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.950  -0.529   4.839  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.666   1.885   8.831  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.646   3.699   7.246  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.564   5.539   4.669  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.322   4.422   5.831  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.038   5.541   6.352  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.878   3.725   3.123  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.346   1.283   0.006  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.578   0.751  -1.835  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.586   0.339  -3.244  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.156  -0.450  -3.033  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.473  -2.409  -2.308  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.207  -4.265  -0.978  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.530  -3.617  -2.465  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.452  -6.512  -2.034  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.684  -5.999  -0.820  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.385  -5.396  -2.341  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.944  -7.091  -2.199  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3   36    4    2                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6   41                                                  
CONECT    6    7    5   37                                                  
CONECT    7    8   36    6                                                  
CONECT    8    7    9   33                                                  
CONECT    9   10    8   47                                                  
CONECT   10   11   12    9                                                  
CONECT   11   10   48                                                       
CONECT   12   13   32   10                                                  
CONECT   13   15   14   12                                                  
CONECT   14   13   49                                                       
CONECT   15   29   13   16                                                  
CONECT   16   17   15                                                       
CONECT   17   26   18   16                                                  
CONECT   18   19   22   17                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   50                                                       
CONECT   22   18   23   51                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   52   53   54                                             
CONECT   25   26   23   55                                                  
CONECT   26   25   17   27                                                  
CONECT   27   28   26   29                                                  
CONECT   28   27                                                            
CONECT   29   15   30   27                                                  
CONECT   30   32   31   29                                                  
CONECT   31   30   56                                                       
CONECT   32   30   12   33                                                  
CONECT   33   34    8   32                                                  
CONECT   34   33   35                                                       
CONECT   35   34   57   58   59                                             
CONECT   36    7    3   60                                                  
CONECT   37    6   38   61   62                                             
CONECT   38   40   37   39   63                                             
CONECT   39   38   64   65   66                                             
CONECT   40   41   38                                                       
CONECT   41    5   40   42                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   14                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   31                                                            
CONECT   57   35                                                            
CONECT   58   35                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   37                                                            
CONECT   63   38                                                            
CONECT   64   39                                                            
CONECT   65   39                                                            
CONECT   66   39                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  142    0
END

RDKit          3D

66 71  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₄O₁₁

Average Mass

572.5220 Da

Monoisotopic Mass

572.13186 Da

IUPAC Name

6,7,11-trihydroxy-10-methoxy-9-[(3S)-7-methoxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-5-yl]-2-methyl-12-oxo-12H-5-oxatetracene-4-carboxylic acid

Traditional Name

6,7,11-trihydroxy-10-methoxy-9-[(3S)-7-methoxy-3-methyl-1-oxo-3,4-dihydro-2-benzopyran-5-yl]-2-methyl-12-oxo-5-oxatetracene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])C(=C([H])C2=C1OC1=C(C2=O)C(O[H])=C2C(OC([H])([H])[H])=C(C([H])=C(O[H])C2=C1O[H])C1=C2C(=C([H])C(OC([H])([H])[H])=C1[H])C(=O)O[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H24O11/c1-11-5-18-24(33)23-25(34)22-21(26(35)29(23)42-27(18)19(6-11)30(36)37)20(32)10-16(28(22)40-4)15-8-13(39-3)9-17-14(15)7-12(2)41-31(17)38/h5-6,8-10,12,32,34-35H,7H2,1-4H3,(H,36,37)/t12-/m0/s1

InChI Key

GBFOEXMORHPKOK-LBPRGKRZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pyrenacantha kaurabassana	JEOL database	Omolo, J. J., et al, J. Nat. Prod. 75, 1712 (2012)

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	4.01	ALOGPS
logP	5.45	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.32 m³·mol⁻¹	ChemAxon
Polarizability	59.33 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

Not Available

References

General References

Omolo, J. J., et al. (2012). Omolo, J. J., et al, J. Nat. Prod. 75, 1712 (2012). J. Nat. Prod..

Showing NP-Card for kaurabassin A (NP0037000)

MOL for NP0037000 (kaurabassin A)

3D MOL for NP0037000 (kaurabassin A)

3D SDF for NP0037000 (kaurabassin A)

3D-SDF for NP0037000 (kaurabassin A)

PDB for NP0037000 (kaurabassin A)

3D PDB for NP0037000 (kaurabassin A)

SMILES for NP0037000 (kaurabassin A)

INCHI for NP0037000 (kaurabassin A)

Structure for NP0037000 (kaurabassin A)

3D Structure for NP0037000 (kaurabassin A)