NP-MRD: Showing NP-Card for 1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione (NP0236900)

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Record Information

Version

2.0

Created at

2022-09-06 19:54:17 UTC

Updated at

2022-09-06 19:54:17 UTC

NP-MRD ID

NP0236900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione

Description

1,1',5,5',9,9'-Hexahydroxy-3,3',10a,10'a-tetramethyl-5H,5'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-8,8'-dione belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on 1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5H,5'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-8,8'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221542D          

 40 45  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062221542D          

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 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  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
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  4 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(C(O)=C1C1=C(C)C=C3OC4(C)C(O)C=CC(=O)C4=C(O)C3=C1O)C(O)=C1C(=O)C=CC(O)C1(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O10/c1-11-9-15-21(27(37)23-13(31)5-7-17(33)29(23,3)39-15)25(35)19(11)20-12(2)10-16-22(26(20)36)28(38)24-14(32)6-8-18(34)30(24,4)40-16/h5-10,17-18,33-38H,1-4H3

> <INCHI_KEY>
CXMSISMGJFGVEY-UHFFFAOYSA-N

> <FORMULA>
C30H26O10

> <MOLECULAR_WEIGHT>
546.528

> <EXACT_MASS>
546.152597037

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.41647899419278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5H,5'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-8,8'-dione

> <JCHEM_LOGP>
2.6508771399999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.77599847681562

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.101775124107084

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4669023981895872

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
147.00739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5H,5'H-[2,2'-bixanthene]-8,8'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   13                                                       
CONECT   29    5   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39   40                                             
CONECT   39   38                                                            
CONECT   40   38    4                                                       
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

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C(O)=C1C1=C(C)C=C3OC4(C)C(O)C=CC(=O)C4=C(O)C3=C1O)C(O)=C1C(=O)C=CC(O)C1(C)O2

InChI Identifier

InChI=1S/C30H26O10/c1-11-9-15-21(27(37)23-13(31)5-7-17(33)29(23,3)39-15)25(35)19(11)20-12(2)10-16-22(26(20)36)28(38)24-14(32)6-8-18(34)30(24,4)40-16/h5-10,17-18,33-38H,1-4H3

InChI Key

CXMSISMGJFGVEY-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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Cyclohexenone
Phenol
Benzenoid
Vinylogous acid
Ketone
Secondary alcohol
Enol
Ether
Polyol
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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

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

75966240

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione (NP0236900)

MOL for NP0236900 (1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione)

3D MOL for NP0236900 (1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione)

3D SDF for NP0236900 (1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione)

3D-SDF for NP0236900 (1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione)

PDB for NP0236900 (1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione)

3D PDB for NP0236900 (1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione)

SMILES for NP0236900 (1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione)

INCHI for NP0236900 (1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione)

Structure for NP0236900 (1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione)

3D Structure for NP0236900 (1,1',5,5',9,9'-hexahydroxy-3,3',10a,10'a-tetramethyl-5h,5'h-[2,2'-bixanthene]-8,8'-dione)