NP-MRD: Showing NP-Card for scutianthraquinone c (NP0195877)

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Record Information

Version

1.0

Created at

2022-09-04 13:49:37 UTC

Updated at

2022-09-04 13:49:37 UTC

NP-MRD ID

NP0195877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

scutianthraquinone c

Description

Scutianthraquinone C belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. scutianthraquinone c is found in Scutia myrtina. It was first documented in 2009 (PMID: 19282186). Scutianthraquinone C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504002D          

 46 51  0  0  0  0            999 V2000
    3.3841    8.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1700    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004171504002D          

 46 51  0  0  0  0            999 V2000
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 24 46  1  0  0  0  0
 35 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C)C2=C(C=C1O)C(=O)C1=CC=C(C(O)=C1C2=O)C1(O)C2=CC=CC(O)=C2C(=O)C2=C(C)C(C(=O)OC)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O12/c1-12-22-15(10-20(36)24(12)32(42)45-3)28(38)14-8-9-17(29(39)26(14)30(22)40)34(44)16-6-5-7-19(35)27(16)31(41)23-13(2)25(33(43)46-4)21(37)11-18(23)34/h5-11,35-37,39,44H,1-4H3

> <INCHI_KEY>
JFUFATWECSQGDK-UHFFFAOYSA-N

> <FORMULA>
C34H24O12

> <MOLECULAR_WEIGHT>
624.554

> <EXACT_MASS>
624.126776213

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
63.07574884794411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3,8-dihydroxy-1-methyl-9,10-dioxo-7-[2,5,9-trihydroxy-3-(methoxycarbonyl)-4-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-9,10-dihydroanthracene-2-carboxylate

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
7.4894809669999995

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.972502379471664

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.442331859587141

> <JCHEM_PKA_STRONGEST_BASIC>
-4.16137336884193

> <JCHEM_POLAR_SURFACE_AREA>
204.95999999999998

> <JCHEM_REFRACTIVITY>
164.9786

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,8-dihydroxy-1-methyl-9,10-dioxo-7-[2,5,9-trihydroxy-3-(methoxycarbonyl)-4-methyl-10-oxoanthracen-9-yl]anthracene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.317  15.444   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.844  13.997   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.854  12.817   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.337  13.085   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.380  11.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.391  10.191   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.874  10.458   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.917   8.743   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.927   7.564   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.411   7.831   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.454   6.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.464   4.937   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.948   5.204   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.508   3.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.497   4.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.971   5.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.961   7.029   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.477   6.761   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.434   8.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.424   9.656   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.897  11.103   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.887  12.283   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.011   3.490   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   22                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   20                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    8   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21    5   23                                                  
CONECT   23   22                                                            
CONECT   24   14   25   26   46                                             
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   46                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   24   35                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄O₁₂

Average Mass

624.5540 Da

Monoisotopic Mass

624.12678 Da

IUPAC Name

methyl 3,8-dihydroxy-1-methyl-9,10-dioxo-7-[2,5,9-trihydroxy-3-(methoxycarbonyl)-4-methyl-10-oxo-9,10-dihydroanthracen-9-yl]-9,10-dihydroanthracene-2-carboxylate

Traditional Name

methyl 3,8-dihydroxy-1-methyl-9,10-dioxo-7-[2,5,9-trihydroxy-3-(methoxycarbonyl)-4-methyl-10-oxoanthracen-9-yl]anthracene-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C2=C(C=C1O)C(=O)C1=CC=C(C(O)=C1C2=O)C1(O)C2=CC=CC(O)=C2C(=O)C2=C(C)C(C(=O)OC)=C(O)C=C12

InChI Identifier

InChI=1S/C34H24O12/c1-12-22-15(10-20(36)24(12)32(42)45-3)28(38)14-8-9-17(29(39)26(14)30(22)40)34(44)16-6-5-7-19(35)27(16)31(41)23-13(2)25(33(43)46-4)21(37)11-18(23)34/h5-11,35-37,39,44H,1-4H3

InChI Key

JFUFATWECSQGDK-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

Species Name	Source	Reference
Scutia myrtina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
Salicylic acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

carboxylic ester (CHEBI:66455 )
hydroxyanthraquinones (CHEBI:66455 )
biaryl (CHEBI:66455 )

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	3.66	ALOGPS
logP	7.49	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	204.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	164.98 m³·mol⁻¹	ChemAxon
Polarizability	63.08 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

44592159

PDB ID

Not Available

ChEBI ID

66455

Good Scents ID

Not Available

References

General References

Hou Y, Cao S, Brodie PJ, Callmander MW, Ratovoson F, Rakotobe EA, Rasamison VE, Ratsimbason M, Alumasa JN, Roepe PD, Kingston DG: Antiproliferative and antimalarial anthraquinones of Scutia myrtina from the Madagascar forest. Bioorg Med Chem. 2009 Apr 1;17(7):2871-6. doi: 10.1016/j.bmc.2009.02.022. Epub 2009 Feb 20. [PubMed:19282186 ]
LOTUS database [Link]

Showing NP-Card for scutianthraquinone c (NP0195877)

MOL for NP0195877 (scutianthraquinone c)

3D MOL for NP0195877 (scutianthraquinone c)

3D SDF for NP0195877 (scutianthraquinone c)

3D-SDF for NP0195877 (scutianthraquinone c)

PDB for NP0195877 (scutianthraquinone c)

3D PDB for NP0195877 (scutianthraquinone c)

SMILES for NP0195877 (scutianthraquinone c)

INCHI for NP0195877 (scutianthraquinone c)

Structure for NP0195877 (scutianthraquinone c)

3D Structure for NP0195877 (scutianthraquinone c)