NP-MRD: Showing NP-Card for floribundiquinone D (NP0037536)

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Record Information

Version

2.0

Created at

2021-06-20 20:26:19 UTC

Updated at

2021-06-30 00:09:47 UTC

NP-MRD ID

NP0037536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

floribundiquinone D

Provided By

JEOL Database JEOL Logo

Description

Floribundiquinone D belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. floribundiquinone D is found in Berchemia floribunda. floribundiquinone D was first documented in 2012 (PMID: 22822666). Based on a literature review very few articles have been published on Floribundiquinone D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122263D          

 68 73  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122263D          

 68 73  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0037536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C(C2=C1C(=O)C1=C(C([H])=C(C([H])=C1O[H])C([H])([H])[H])C2=O)C1=C2C(=O)C3=C(C(=O)C2=C(O[H])C([H])=C1OC([H])([H])[H])[C@]([H])(O[C@@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O10/c1-11-6-14-22(16(33)7-11)32(39)24-18(35)10-20(41-5)26(28(24)29(14)36)25-19(40-4)9-17(34)23-27(25)30(37)15-8-12(2)42-13(3)21(15)31(23)38/h6-7,9-10,12-13,33-35H,8H2,1-5H3/t12-,13+/m0/s1

> <INCHI_KEY>
DSPUCOYMWZTREC-QWHCGFSZSA-N

> <FORMULA>
C32H26O10

> <MOLECULAR_WEIGHT>
570.55

> <EXACT_MASS>
570.152597037

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.982419130826976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S)-6-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-5,10-dione

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.837459956333333

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.787296689643923

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.250044911029637

> <JCHEM_PKA_STRONGEST_BASIC>
-4.046829958829773

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
152.66879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S)-6-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-5,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -1.624  -2.573  -5.311  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.319  -2.517  -3.924  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.107  -1.715  -3.130  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.173  -0.953  -3.606  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.909  -0.164  -2.729  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.938   0.545  -3.294  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.598  -0.118  -1.363  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.525  -0.866  -0.868  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.771  -1.686  -1.750  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.649  -2.534  -1.278  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.930  -3.874  -0.901  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.250  -4.255  -0.973  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.567  -5.600  -0.638  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.101  -4.713  -0.480  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.406  -4.237  -0.425  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.347  -5.141  -0.005  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.708  -2.914  -0.779  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.688  -2.055  -1.202  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.035  -0.640  -1.536  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.187   0.191  -1.841  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.445  -0.198  -1.491  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.765   1.120  -1.858  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.092   1.569  -1.830  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.424   2.986  -2.191  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.094   0.692  -1.405  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.775  -0.615  -1.040  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.823  -1.402  -0.643  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.449  -1.067  -1.084  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.105  -2.443  -0.702  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.994  -3.207  -0.325  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.181  -0.749   0.578  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.158  -1.222   1.060  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.124  -0.023   1.466  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.198   0.627   0.995  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.412   0.723  -0.464  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.248   1.487  -0.939  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.173   1.352   1.901  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.620   0.890   1.724  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.888   1.128   3.298  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.495   1.193   3.606  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.342   1.135   5.119  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.792   0.010   2.933  0.00  0.00           C+0
HETATM   43  H   UNK     0      -2.627  -2.979  -5.479  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.908  -3.253  -5.782  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.508  -1.591  -5.781  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.457  -0.947  -4.653  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.337   1.121  -2.603  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.064  -6.304  -1.308  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.333  -5.811   0.411  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.646  -5.731  -0.769  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.075  -5.742  -0.185  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.222  -4.693   0.014  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.974   1.802  -2.169  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.437   3.058  -2.602  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.737   3.365  -2.955  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.355   3.624  -1.305  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.131   1.019  -1.355  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.470  -2.288  -0.404  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.110   2.432   1.721  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.020   1.118   0.733  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.266   1.374   2.465  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.708  -0.190   1.893  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.091   2.149   3.247  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.787   0.219   5.525  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.289   1.176   5.414  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.870   1.973   5.587  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.712   0.106   3.096  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.119  -0.938   3.378  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1                                                       
CONECT    3    4    9    2                                                  
CONECT    4    3    5   46                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5   47                                                       
CONECT    7    5    8   35                                                  
CONECT    8    9    7   31                                                  
CONECT    9    8    3   10                                                  
CONECT   10   11   18    9                                                  
CONECT   11   10   14   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   48   49   50                                             
CONECT   14   11   15   51                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   52                                                       
CONECT   17   15   18   29                                                  
CONECT   18   10   17   19                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   28   22                                                  
CONECT   22   23   21   53                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   54   55   56                                             
CONECT   25   26   23   57                                                  
CONECT   26   28   25   27                                                  
CONECT   27   26   58                                                       
CONECT   28   29   21   26                                                  
CONECT   29   17   28   30                                                  
CONECT   30   29                                                            
CONECT   31    8   33   32                                                  
CONECT   32   31                                                            
CONECT   33   42   31   34                                                  
CONECT   34   37   35   33                                                  
CONECT   35   36    7   34                                                  
CONECT   36   35                                                            
CONECT   37   38   34   39   59                                             
CONECT   38   37   60   61   62                                             
CONECT   39   40   37                                                       
CONECT   40   42   39   41   63                                             
CONECT   41   40   64   65   66                                             
CONECT   42   33   40   67   68                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   22                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   38                                                            
CONECT   62   38                                                            
CONECT   63   40                                                            
CONECT   64   41                                                            
CONECT   65   41                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
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

Synonyms

Not Available

Chemical Formula

C₃₂H₂₆O₁₀

Average Mass

570.5500 Da

Monoisotopic Mass

570.15260 Da

IUPAC Name

(1R,3S)-6-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-5,10-dione

Traditional Name

(1R,3S)-6-(4,5-dihydroxy-2-methoxy-7-methyl-9,10-dioxoanthracen-1-yl)-9-hydroxy-7-methoxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-5,10-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC([H])([H])[H])=C(C2=C1C(=O)C1=C(C([H])=C(C([H])=C1O[H])C([H])([H])[H])C2=O)C1=C2C(=O)C3=C(C(=O)C2=C(O[H])C([H])=C1OC([H])([H])[H])[C@]([H])(O[C@@]([H])(C([H])([H])[H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H26O10/c1-11-6-14-22(16(33)7-11)32(39)24-18(35)10-20(41-5)26(28(24)29(14)36)25-19(40-4)9-17(34)23-27(25)30(37)15-8-12(2)42-13(3)21(15)31(23)38/h6-7,9-10,12-13,33-35H,8H2,1-5H3/t12-,13+/m0/s1

InChI Key

DSPUCOYMWZTREC-QWHCGFSZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Berchemia floribunda	JEOL database	Wei, X.,et al, Chem. Pharm. Bull. 56, 1248 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Benzoisochromanequinone
Naphthopyranone
Biphenol
Naphthopyran
Anisole
Phenol ether
Quinone
Aryl ketone
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.14	ALOGPS
logP	5.84	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.25	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	152.67 m³·mol⁻¹	ChemAxon
Polarizability	58.98 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

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

25015596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zeng XJ, Hu Y, Wen XQ, Hong AH, Cen YZ: [Chemical constituents of Berchemia lineate]. Zhong Yao Cai. 2012 Feb;35(2):223-5. [PubMed:22822666 ]
Wei, X.,et al. (2008). Wei, X.,et al, Chem. Pharm. Bull. 56, 1248 (2008). Chem. Pharm. Bull..

Showing NP-Card for floribundiquinone D (NP0037536)

MOL for NP0037536 (floribundiquinone D)

3D MOL for NP0037536 (floribundiquinone D)

3D SDF for NP0037536 (floribundiquinone D)

3D-SDF for NP0037536 (floribundiquinone D)

PDB for NP0037536 (floribundiquinone D)

3D PDB for NP0037536 (floribundiquinone D)

SMILES for NP0037536 (floribundiquinone D)

INCHI for NP0037536 (floribundiquinone D)

Structure for NP0037536 (floribundiquinone D)

3D Structure for NP0037536 (floribundiquinone D)