NP-MRD: Showing NP-Card for palmatoside g (NP0279558)

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Record Information

Version

2.0

Created at

2022-09-09 04:59:10 UTC

Updated at

2022-09-09 04:59:10 UTC

NP-MRD ID

NP0279558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

palmatoside g

Description

Palmatoside G belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. palmatoside g was first documented in 2007 (PMID: 17994701). Based on a literature review very few articles have been published on Palmatoside G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092206592D          

 35 39  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.1105   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  2 13  1  0  0  0  0
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 33 34  1  0  0  0  0
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  2 35  1  0  0  0  0
 16 35  1  0  0  0  0
M  END

     RDKit          3D

 67 71  0  0  0  0  0  0  0  0999 V2000
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   -2.0448   -0.5840    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -0.7497    0.6954 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5837    0.3210   -0.5669 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092206592D          

 35 39  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 28 29  1  1  0  0  0
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 32 33  2  0  0  0  0
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  2 35  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CC=CC1=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O10/c1-24-9-15(13-6-8-32-11-13)34-22(31)14(24)5-7-25(17(24)3-2-4-18(25)27)12-33-23-21(30)20(29)19(28)16(10-26)35-23/h2,4,6,8,11,14-17,19-21,23,26,28-30H,3,5,7,9-10,12H2,1H3/t14-,15-,16+,17-,19+,20-,21+,23+,24+,25-/m0/s1

> <INCHI_KEY>
YROXDMYKXGMKSM-YUOSKFACSA-N

> <FORMULA>
C25H32O10

> <MOLECULAR_WEIGHT>
492.521

> <EXACT_MASS>
492.19954723

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.655108173525846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aR,6aR,10aS,10bS)-2-(furan-3-yl)-10b-methyl-6a-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,2H,4H,4aH,5H,6H,6aH,7H,10H,10aH,10bH-naphtho[2,1-c]pyran-4,7-dione

> <JCHEM_LOGP>
0.6524996663333328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200231362909992

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210941329350328

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8606922235076193

> <JCHEM_POLAR_SURFACE_AREA>
155.89000000000001

> <JCHEM_REFRACTIVITY>
119.6499

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aR,6aR,10aS,10bS)-2-(furan-3-yl)-10b-methyl-6a-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,2H,4aH,5H,6H,10H,10aH-naphtho[2,1-c]pyran-4,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.867   4.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.012   5.875   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.345   5.105   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.025   3.598   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.494   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -4.565   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.104  -5.898   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -7.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -8.566   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.644  -8.566   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.206  -7.232   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.976  -8.566   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.976  -5.898   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.976  -3.231   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13   35                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    4   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30   35                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   16   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    2   16                                                  
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₁₀

Average Mass

492.5210 Da

Monoisotopic Mass

492.19955 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12C[C@H](OC(=O)[C@@H]1CC[C@]1(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2CC=CC1=O)C1=COC=C1

InChI Identifier

InChI=1S/C25H32O10/c1-24-9-15(13-6-8-32-11-13)34-22(31)14(24)5-7-25(17(24)3-2-4-18(25)27)12-33-23-21(30)20(29)19(28)16(10-26)35-23/h2,4,6,8,11,14-17,19-21,23,26,28-30H,3,5,7,9-10,12H2,1H3/t14-,15-,16+,17-,19+,20-,21+,23+,24+,25-/m0/s1

InChI Key

YROXDMYKXGMKSM-YUOSKFACSA-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 naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Cyclohexenone
Delta_valerolactone
Monosaccharide
Pyran
Oxane
Furan
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Polyol
Carboxylic acid derivative
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

glycoside (CHEBI:81143 )
benzochromenone (CHEBI:81143 )
Clerodanes (C17507 )

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

C00039113

Chemspider ID

160431

KEGG Compound ID

C17507

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

184515

PDB ID

Not Available

ChEBI ID

81143

Good Scents ID

Not Available

References

General References

Su CR, Ueng YF, Dung NX, Vijaya Bhaskar Reddy M, Wu TS: Cytochrome P3A4 inhibitors and other constituents of Fibraurea tinctoria. J Nat Prod. 2007 Dec;70(12):1930-3. doi: 10.1021/np0704248. Epub 2007 Nov 10. [PubMed:17994701 ]
LOTUS database [Link]

Showing NP-Card for palmatoside g (NP0279558)

MOL for NP0279558 (palmatoside g)

3D MOL for NP0279558 (palmatoside g)

3D SDF for NP0279558 (palmatoside g)

3D-SDF for NP0279558 (palmatoside g)

PDB for NP0279558 (palmatoside g)

3D PDB for NP0279558 (palmatoside g)

SMILES for NP0279558 (palmatoside g)

INCHI for NP0279558 (palmatoside g)

Structure for NP0279558 (palmatoside g)

3D Structure for NP0279558 (palmatoside g)