NP-MRD: Showing NP-Card for (9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate (NP0195050)

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Record Information

Version

2.0

Created at

2022-09-04 12:49:50 UTC

Updated at

2022-09-04 12:49:51 UTC

NP-MRD ID

NP0195050

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate

Description

(9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9,10-dihydroanthracen-9-yl (9E)-octadec-9-enoate belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. (9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate is found in Rheum australe. Based on a literature review very few articles have been published on (9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9,10-dihydroanthracen-9-yl (9E)-octadec-9-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214492D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042214492D          

 40 42  0  0  1  0            999 V2000
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   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.0000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 21 20  1  6  0  0  0
 21 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  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
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 32 40  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)O[C@@H]1C2=CC(C)=CC(O)=C2C(=O)C2=C(O)C=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)40-34-26-20-24(2)21-28(35)31(26)33(38)32-27(34)22-25(39-3)23-29(32)36/h11-12,20-23,34-36H,4-10,13-19H2,1-3H3/b12-11+/t34-/m1/s1

> <INCHI_KEY>
VBRSAXVZIFOMBJ-VYKNDYEPSA-N

> <FORMULA>
C34H46O6

> <MOLECULAR_WEIGHT>
550.736

> <EXACT_MASS>
550.329439201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.24104276177867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9,10-dihydroanthracen-9-yl (9E)-octadec-9-enoate

> <JCHEM_LOGP>
10.973132513333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.932473721295356

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.264849161896473

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849466930743009

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
161.05039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl (9E)-octadec-9-enoate

> <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       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      26.674   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      28.007   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.340   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      30.675   5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      32.008   3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      30.675   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.008   0.000   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      33.342   0.770   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      32.008  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      30.675  -3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.341   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   32   21                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Value	Source
(9R)-4,5-Dihydroxy-2-methoxy-7-methyl-10-oxo-9,10-dihydroanthracen-9-yl (9E)-octadec-9-enoic acid	Generator

Chemical Formula

C₃₄H₄₆O₆

Average Mass

550.7360 Da

Monoisotopic Mass

550.32944 Da

IUPAC Name

(9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9,10-dihydroanthracen-9-yl (9E)-octadec-9-enoate

Traditional Name

(9R)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl (9E)-octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)O[C@@H]1C2=CC(C)=CC(O)=C2C(=O)C2=C(O)C=C(OC)C=C12

InChI Identifier

InChI=1S/C34H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)40-34-26-20-24(2)21-28(35)31(26)33(38)32-27(34)22-25(39-3)23-29(32)36/h11-12,20-23,34-36H,4-10,13-19H2,1-3H3/b12-11+/t34-/m1/s1

InChI Key

VBRSAXVZIFOMBJ-VYKNDYEPSA-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
Rheum australe	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
Anisole
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Vinylogous acid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	10.97	ChemAxon
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	161.05 m³·mol⁻¹	ChemAxon
Polarizability	65.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163195400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate (NP0195050)

MOL for NP0195050 ((9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate)

3D MOL for NP0195050 ((9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate)

3D SDF for NP0195050 ((9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate)

3D-SDF for NP0195050 ((9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate)

PDB for NP0195050 ((9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate)

3D PDB for NP0195050 ((9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate)

SMILES for NP0195050 ((9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate)

INCHI for NP0195050 ((9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate)

Structure for NP0195050 ((9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate)

3D Structure for NP0195050 ((9r)-4,5-dihydroxy-2-methoxy-7-methyl-10-oxo-9h-anthracen-9-yl (9e)-octadec-9-enoate)