NP-MRD: Showing NP-Card for (9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione (NP0303716)

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Record Information

Version

2.0

Created at

2022-09-10 18:18:40 UTC

Updated at

2022-09-10 18:18:41 UTC

NP-MRD ID

NP0303716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione

Description

Sch56036 belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on Sch56036.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102220182D          

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M  END

     RDKit          3D

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  Mrv1652309102220182D          

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 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
 22 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 21 32  1  0  0  0  0
 32 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0303716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1=CC2=CC3=C(C(O)=C2C(=O)N1C)C1=C(O)C2=C(O[C@@H]4[C@H](O)C=C[C@H](O)[C@@H]4C2=O)C(OC)=C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H31NO8/c1-5-12(2)16-11-14-10-13-6-7-15-21(19(13)24(34)20(14)30(37)31(16)3)25(35)23-26(36)22-17(32)8-9-18(33)28(22)39-29(23)27(15)38-4/h8-12,17-18,22,28,32-35H,5-7H2,1-4H3/t12?,17-,18+,22+,28+/m0/s1

> <INCHI_KEY>
TYKMOHZJXOSHLY-UQTBBHHISA-N

> <FORMULA>
C30H31NO8

> <MOLECULAR_WEIGHT>
533.577

> <EXACT_MASS>
533.204966962

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.05723121258661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9aS,10R,13S,13aS)-3-(butan-2-yl)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-2,6,7,9a,10,13,13a,14-octahydro-1H-9-oxa-2-azahexaphene-1,14-dione

> <JCHEM_LOGP>
4.273005780000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.081071051799153

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.626678451023049

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106258088013802

> <JCHEM_POLAR_SURFACE_AREA>
136.76000000000002

> <JCHEM_REFRACTIVITY>
146.59760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9aS,10R,13S,13aS)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione

> <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      18.162  -1.173   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.632  -0.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.020   0.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.938   1.653   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.490   0.593   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.878   2.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.348   2.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.737   3.596   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.207   3.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.289   2.537   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.901   1.123   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.983  -0.113   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.431   0.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.043  -0.467   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.125  -1.703   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      13.572  -0.643   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      14.184  -2.056   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.759   2.713   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.841   1.477   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.453   0.063   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.311   1.653   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.699   3.066   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.617   4.303   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.005   5.716   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.923   6.953   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.147   4.126   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.065   5.363   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.595   5.186   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.169   3.243   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.252   2.007   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.864   0.593   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.393   0.417   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.005  -0.997   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.946  -0.643   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.558  -2.056   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.416  -0.467   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.196   0.947   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.722   2.183   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.110   3.596   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5   17                                                  
CONECT   17   16                                                            
CONECT   18   10   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27    9                                                       
CONECT   29   22   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   21   33                                                  
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   30   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₁NO₈

Average Mass

533.5770 Da

Monoisotopic Mass

533.20497 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C1=CC2=CC3=C(C(O)=C2C(=O)N1C)C1=C(O)C2=C(O[C@@H]4[C@H](O)C=C[C@H](O)[C@@H]4C2=O)C(OC)=C1CC3

InChI Identifier

InChI=1S/C30H31NO8/c1-5-12(2)16-11-14-10-13-6-7-15-21(19(13)24(34)20(14)30(37)31(16)3)25(35)23-26(36)22-17(32)8-9-18(33)28(22)39-29(23)27(15)38-4/h8-12,17-18,22,28,32-35H,5-7H2,1-4H3/t12?,17-,18+,22+,28+/m0/s1

InChI Key

TYKMOHZJXOSHLY-UQTBBHHISA-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 xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Phenanthrene
Naphthopyran
1-naphthol
Isoquinolone
Chromone
Naphthalene
Isoquinoline
Aryl alkyl ketone
Aryl ketone
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyridinone
Benzenoid
Pyran
Pyridine
Heteroaromatic compound
Vinylogous acid
Ketone
Lactam
Secondary alcohol
Azacycle
Oxacycle
Ether
Polyol
Organic nitrogen compound
Aldehyde
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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

4587601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5481858

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione (NP0303716)

MOL for NP0303716 ((9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

3D MOL for NP0303716 ((9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

3D SDF for NP0303716 ((9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

3D-SDF for NP0303716 ((9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

PDB for NP0303716 ((9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

3D PDB for NP0303716 ((9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

SMILES for NP0303716 ((9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

INCHI for NP0303716 ((9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

Structure for NP0303716 ((9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)

3D Structure for NP0303716 ((9as,10r,13s,13as)-10,13,15,16-tetrahydroxy-8-methoxy-2-methyl-3-(sec-butyl)-6,7,9a,10,13,13a-hexahydro-9-oxa-2-azahexaphene-1,14-dione)