NP-MRD: Showing NP-Card for 2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone (NP0147220)

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Record Information

Version

2.0

Created at

2022-09-02 02:46:52 UTC

Updated at

2022-09-02 02:46:52 UTC

NP-MRD ID

NP0147220

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone

Description

UNII-8T135PX1C9 belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. UNII-8T135PX1C9 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513142D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004191513142D          

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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 22 42  1  0  0  0  0
 28 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0147220

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=CC(O)=C2C(=O)C3=C(C(=O)C2=C1)C(=C(O)C=C3O)C1=C2C(=O)C3=CC(CO)=CC(O)=C3C(=O)C2=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O12/c31-7-9-1-11-19(13(33)3-9)29(41)23-17(37)5-15(35)21(25(23)27(11)39)22-16(36)6-18(38)24-26(22)28(40)12-2-10(8-32)4-14(34)20(12)30(24)42/h1-6,31-38H,7-8H2

> <INCHI_KEY>
FSMLGBGYPRVQFZ-UHFFFAOYSA-N

> <FORMULA>
C30H18O12

> <MOLECULAR_WEIGHT>
570.462

> <EXACT_MASS>
570.07982602

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
55.213110229727086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,5-trihydroxy-7-(hydroxymethyl)-1-[2,4,5-trihydroxy-7-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-1-yl]-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
4.755300230666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.856876440190221

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.161240879250383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.945964731634505

> <JCHEM_POLAR_SURFACE_AREA>
230.11999999999995

> <JCHEM_REFRACTIVITY>
146.89739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-trihydroxy-7-(hydroxymethyl)-1-[2,4,5-trihydroxy-7-(hydroxymethyl)-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.136  -4.459   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.574  -6.636   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    7   21                                                  
CONECT   21   20    3                                                       
CONECT   22   16   23   42                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   42                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   31   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   22   28                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₁₈O₁₂

Average Mass

570.4620 Da

Monoisotopic Mass

570.07983 Da

IUPAC Name

2,4,5-trihydroxy-7-(hydroxymethyl)-1-[2,4,5-trihydroxy-7-(hydroxymethyl)-9,10-dioxo-9,10-dihydroanthracen-1-yl]-9,10-dihydroanthracene-9,10-dione

Traditional Name

2,4,5-trihydroxy-7-(hydroxymethyl)-1-[2,4,5-trihydroxy-7-(hydroxymethyl)-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

OCC1=CC(O)=C2C(=O)C3=C(C(=O)C2=C1)C(=C(O)C=C3O)C1=C2C(=O)C3=CC(CO)=CC(O)=C3C(=O)C2=C(O)C=C1O

InChI Identifier

InChI=1S/C30H18O12/c31-7-9-1-11-19(13(33)3-9)29(41)23-17(37)5-15(35)21(25(23)27(11)39)22-16(36)6-18(38)24-26(22)28(40)12-2-10(8-32)4-14(34)20(12)30(24)42/h1-6,31-38H,7-8H2

InChI Key

FSMLGBGYPRVQFZ-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Biphenol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Polyol
Alcohol
Primary alcohol
Aromatic alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.11	ALOGPS
logP	4.76	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.16	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	230.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	146.9 m³·mol⁻¹	ChemAxon
Polarizability	55.21 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

101419742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone (NP0147220)

MOL for NP0147220 (2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D MOL for NP0147220 (2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D SDF for NP0147220 (2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D-SDF for NP0147220 (2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone)

PDB for NP0147220 (2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D PDB for NP0147220 (2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone)

SMILES for NP0147220 (2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone)

INCHI for NP0147220 (2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone)

Structure for NP0147220 (2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone)

3D Structure for NP0147220 (2,2',4,4',5,5'-hexahydroxy-7,7'-bis(hydroxymethyl)-[1,1'-bianthracene]-9,9',10,10'-tetrone)