NP-MRD: Showing NP-Card for (7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione (NP0184957)

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Record Information

Version

1.0

Created at

2022-09-04 00:13:29 UTC

Updated at

2022-09-04 00:13:29 UTC

NP-MRD ID

NP0184957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione

Description

(7R,7'R)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[1,1'-bianthracene]-5,5'-dione belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. (7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione is found in Cortinarius icterinoides. Based on a literature review very few articles have been published on (7R,7'R)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[1,1'-bianthracene]-5,5'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202132D          

 40 45  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042202132D          

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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 12 24  2  0  0  0  0
 18 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 11 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
 35 37  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  2  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]1(O)CC(=O)C2=C(O)C3=C(O)C=C(O)C(=C3C=C2C1)C1=C(O)C=C(O)C2=C(O)C3=C(C[C@@](C)(O)CC3=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O10/c1-29(39)7-11-3-13-23(15(31)5-17(33)25(13)27(37)21(11)19(35)9-29)24-14-4-12-8-30(2,40)10-20(36)22(12)28(38)26(14)18(34)6-16(24)32/h3-6,31-34,37-40H,7-10H2,1-2H3/t29-,30-/m1/s1

> <INCHI_KEY>
WMJQXMBWACGEPG-LOYHVIPDSA-N

> <FORMULA>
C30H26O10

> <MOLECULAR_WEIGHT>
546.528

> <EXACT_MASS>
546.152597037

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.94518002082825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,7'R)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[1,1'-bianthracene]-5,5'-dione

> <JCHEM_LOGP>
3.7933216686666658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.907489135169911

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.396182865558058

> <JCHEM_PKA_STRONGEST_BASIC>
-5.781261629698297

> <JCHEM_POLAR_SURFACE_AREA>
195.98

> <JCHEM_REFRACTIVITY>
144.82479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7R,7'R)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6H,6'H,8H,8'H-[1,1'-bianthracene]-5,5'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.850  -1.037   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.860   0.677   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.530   0.863   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -13.520   2.577   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   40                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   38                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12   32                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   30                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   12   18                                                  
CONECT   25   22   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30                                                            
CONECT   32   11   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   10   38                                                  
CONECT   38   37    7   39                                                  
CONECT   39   38                                                            
CONECT   40    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₁₀

Average Mass

546.5280 Da

Monoisotopic Mass

546.15260 Da

IUPAC Name

(7R,7'R)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-5H,5'H,6H,6'H,7H,7'H,8H,8'H-[1,1'-bianthracene]-5,5'-dione

Traditional Name

(7R,7'R)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6H,6'H,8H,8'H-[1,1'-bianthracene]-5,5'-dione

CAS Registry Number

Not Available

SMILES

C[C@]1(O)CC(=O)C2=C(O)C3=C(O)C=C(O)C(=C3C=C2C1)C1=C(O)C=C(O)C2=C(O)C3=C(C[C@@](C)(O)CC3=O)C=C12

InChI Identifier

InChI=1S/C30H26O10/c1-29(39)7-11-3-13-23(15(31)5-17(33)25(13)27(37)21(11)19(35)9-29)24-14-4-12-8-30(2,40)10-20(36)22(12)28(38)26(14)18(34)6-16(24)32/h3-6,31-34,37-40H,7-10H2,1-2H3/t29-,30-/m1/s1

InChI Key

WMJQXMBWACGEPG-LOYHVIPDSA-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

Species Name	Source	Reference
Cortinarius icterinoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Biphenol
2-naphthol
1-naphthol
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Tertiary alcohol
Ketone
Polyol
Organooxygen compound
Alcohol
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	3.79	ChemAxon
pKa (Strongest Acidic)	7.4	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	195.98 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	144.82 m³·mol⁻¹	ChemAxon
Polarizability	55.95 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

162874960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione (NP0184957)

MOL for NP0184957 ((7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione)

3D MOL for NP0184957 ((7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione)

3D SDF for NP0184957 ((7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione)

3D-SDF for NP0184957 ((7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione)

PDB for NP0184957 ((7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione)

3D PDB for NP0184957 ((7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione)

SMILES for NP0184957 ((7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione)

INCHI for NP0184957 ((7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione)

Structure for NP0184957 ((7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione)

3D Structure for NP0184957 ((7r,7'r)-2,2',4,4',7,7',10,10'-octahydroxy-7,7'-dimethyl-6h,6'h,8h,8'h-[1,1'-bianthracene]-5,5'-dione)