NP-MRD: Showing NP-Card for 10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione (NP0297846)

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Record Information

Version

2.0

Created at

2022-09-10 08:34:15 UTC

Updated at

2022-09-10 08:34:15 UTC

NP-MRD ID

NP0297846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione

Description

15-[5-(Dimethylamino)-6-methyloxan-2-yl]-6,14-dihydroxy-6-methyl-3-oxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]Nonadeca-1(11),2(8),9,13(18),14,16-hexaene-4,12,19-trione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on 15-[5-(dimethylamino)-6-methyloxan-2-yl]-6,14-dihydroxy-6-methyl-3-oxatetracyclo[9.8.0.0²,⁸.0¹³,¹⁸]Nonadeca-1(11),2(8),9,13(18),14,16-hexaene-4,12,19-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102210342D          

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M  END

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M  END


  Mrv1652309102210342D          

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M  END
> <DATABASE_ID>
NP0297846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1N(C)C)C1=CC=C2C(=O)C3=C4OC(=O)CC(C)(O)CC4=CC=C3C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO7/c1-13-18(28(3)4)9-10-19(34-13)15-7-8-16-21(23(15)30)24(31)17-6-5-14-11-27(2,33)12-20(29)35-26(14)22(17)25(16)32/h5-8,13,18-19,30,33H,9-12H2,1-4H3

> <INCHI_KEY>
LRZDWZOTMHTTRQ-UHFFFAOYSA-N

> <FORMULA>
C27H29NO7

> <MOLECULAR_WEIGHT>
479.529

> <EXACT_MASS>
479.194402278

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.038840205966444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-[5-(dimethylamino)-6-methyloxan-2-yl]-6,14-dihydroxy-6-methyl-3-oxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-1,8,10,13,15,17-hexaene-4,12,19-trione

> <JCHEM_LOGP>
2.8824741049891816

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.59982843572941

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.526616013731235

> <JCHEM_PKA_STRONGEST_BASIC>
8.132176669874958

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
129.17029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
15-[5-(dimethylamino)-6-methyloxan-2-yl]-6,14-dihydroxy-6-methyl-3-oxatetracyclo[9.8.0.0^{2,8}.0^{13,18}]nonadeca-1,8,10,13,15,17-hexaene-4,12,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.021   0.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.041  -0.304   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.522  -0.049   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.542  -1.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.023  -0.982   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.485   0.460   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.966   0.715   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.986  -0.473   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.525  -1.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.043  -2.170   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.582  -3.613   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.545  -3.104   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.083  -4.546   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.026  -2.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.046  -4.037   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.473  -3.782   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.012  -2.339   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.032  -1.151   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.487  -1.406   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.467  -0.218   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.928   1.225   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.349   0.356   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.726   1.047   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.700   2.587   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.124   0.402   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.492  -1.094   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.868  -0.403   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.472  -2.282   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.552  -2.314   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.081  -2.680   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.600  -2.935   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.580  -1.747   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0     -13.099  -2.002   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0     -13.637  -3.444   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.079  -0.814   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19    8   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   17                                                       
CONECT   30    4   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    2   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₉NO₇

Average Mass

479.5290 Da

Monoisotopic Mass

479.19440 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1N(C)C)C1=CC=C2C(=O)C3=C4OC(=O)CC(C)(O)CC4=CC=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C27H29NO7/c1-13-18(28(3)4)9-10-19(34-13)15-7-8-16-21(23(15)30)24(31)17-6-5-14-11-27(2,33)12-20(29)35-26(14)22(17)25(16)32/h5-8,13,18-19,30,33H,9-12H2,1-4H3

InChI Key

LRZDWZOTMHTTRQ-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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Benzoxepine
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Oxane
Vinylogous acid
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Lactone
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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

163054172

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione (NP0297846)

MOL for NP0297846 (10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione)

3D MOL for NP0297846 (10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione)

3D SDF for NP0297846 (10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione)

3D-SDF for NP0297846 (10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione)

PDB for NP0297846 (10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione)

3D PDB for NP0297846 (10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione)

SMILES for NP0297846 (10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione)

INCHI for NP0297846 (10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione)

Structure for NP0297846 (10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione)

3D Structure for NP0297846 (10-[5-(dimethylamino)-6-methyloxan-2-yl]-4,9-dihydroxy-4-methyl-3h,5h-anthra[1,2-b]oxepine-2,8,13-trione)