NP-MRD: Showing NP-Card for 2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione (NP0158531)

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Record Information

Version

2.0

Created at

2022-09-02 16:08:34 UTC

Updated at

2022-09-02 16:08:34 UTC

NP-MRD ID

NP0158531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione

Description

2-(1-{[4-(Dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. 2-(1-{[4-(Dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502322D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004201502322D          

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    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 O   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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  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
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  2  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(C1O)N(C)C)OC(CO)(C1CO1)C1=CC(=O)C2=C(C)C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H31NO10/c1-13-8-16-25(28(37)24-15(27(16)36)6-5-7-18(24)33)29-23(13)19(34)10-20(40-29)30(12-32,21-11-38-21)41-22-9-17(31(3)4)26(35)14(2)39-22/h5-8,10,14,17,21-22,26,32-33,35H,9,11-12H2,1-4H3

> <INCHI_KEY>
DPEJSNRXRQGSSD-UHFFFAOYSA-N

> <FORMULA>
C30H31NO10

> <MOLECULAR_WEIGHT>
565.575

> <EXACT_MASS>
565.194796202

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.52185062129942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.778301341108451

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.513156990901699

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.690782850597343

> <JCHEM_PKA_STRONGEST_BASIC>
8.483314959429903

> <JCHEM_POLAR_SURFACE_AREA>
155.35999999999999

> <JCHEM_REFRACTIVITY>
146.4485

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       0.115  -6.469   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.123  -7.633   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.636  -7.342   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.644  -8.507   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.140  -9.962   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.628 -10.253   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.619  -9.089   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.893  -9.380   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       1.123 -11.708   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.389 -11.999   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.132 -12.872   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.156  -8.215   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.660  -6.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.115  -7.264   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.280  -6.256   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.205  -6.256   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.693  -6.547   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.197  -5.092   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.652  -1.522   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.677  -0.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668   0.224   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.189  -0.649   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.213  -0.067   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.717  -6.760   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.197  -5.887   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.677  -5.014   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14   16   19                                             
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16   18                                                       
CONECT   18   17   16                                                       
CONECT   19   13   20   41                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   40                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   30   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   27   40                                                  
CONECT   40   39   23   41                                                  
CONECT   41   40   19                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₁NO₁₀

Average Mass

565.5750 Da

Monoisotopic Mass

565.19480 Da

IUPAC Name

2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

Traditional Name

2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione

CAS Registry Number

Not Available

SMILES

CC1OC(CC(C1O)N(C)C)OC(CO)(C1CO1)C1=CC(=O)C2=C(C)C=C3C(=O)C4=CC=CC(O)=C4C(=O)C3=C2O1

InChI Identifier

InChI=1S/C30H31NO10/c1-13-8-16-25(28(37)24-15(27(16)36)6-5-7-18(24)33)29-23(13)19(34)10-20(40-29)30(12-32,21-11-38-21)41-22-9-17(31(3)4)26(35)14(2)39-22/h5-8,10,14,17,21-22,26,32-33,35H,9,11-12H2,1-4H3

InChI Key

DPEJSNRXRQGSSD-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 hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Branched fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Hydroxy acid
Acetohydroxamic acid
Acetamide
Tertiary alcohol
Hydroxamic acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.14	ALOGPS
logP	1.78	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.45 m³·mol⁻¹	ChemAxon
Polarizability	57.52 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	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

196765

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione (NP0158531)

MOL for NP0158531 (2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

3D MOL for NP0158531 (2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

3D SDF for NP0158531 (2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

3D-SDF for NP0158531 (2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

PDB for NP0158531 (2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

3D PDB for NP0158531 (2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

SMILES for NP0158531 (2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

INCHI for NP0158531 (2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

Structure for NP0158531 (2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

3D Structure for NP0158531 (2-(1-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-hydroxy-1-(oxiran-2-yl)ethyl)-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)