NP-MRD: Showing NP-Card for 6'-O-Acetylpaniculoside II (NP0139752)

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Record Information

Version

2.0

Created at

2022-06-29 20:08:53 UTC

Updated at

2022-06-29 20:08:53 UTC

NP-MRD ID

NP0139752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'-O-Acetylpaniculoside II

Description

Based on a literature review very few articles have been published on 6'-O-Acetylpaniculoside II.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222082D          

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M  END

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M  END


  Mrv1652306292222082D          

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    5.5782    0.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171    1.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  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  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  6  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  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 23 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  1  0  0  0
 25 33  1  1  0  0  0
 19 34  1  6  0  0  0
 15 35  1  1  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
  7 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0139752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@]3(C)[C@@H]2CC[C@@]24C[C@@H](C[C@H](O)[C@@H]32)C(=C)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O10/c1-13-15-10-16(30)22-26(3)7-5-8-27(4,18(26)6-9-28(22,11-15)23(13)34)25(35)38-24-21(33)20(32)19(31)17(37-24)12-36-14(2)29/h15-24,30-34H,1,5-12H2,2-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,26-,27-,28-/m1/s1

> <INCHI_KEY>
QMDOXTLVLXTCOY-XHDYRJEISA-N

> <FORMULA>
C28H42O10

> <MOLECULAR_WEIGHT>
538.634

> <EXACT_MASS>
538.277797552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.87571210703746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.5972196773333334

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.158576781446161

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.191878742269957

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8465729711264975

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
131.90030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      18.146   6.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.619   6.829   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      16.028   8.251   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.683   5.606   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.156   5.805   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.220   4.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.812   3.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.876   1.937   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.349   2.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.757   3.558   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.693   4.781   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.230   3.757   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.294   2.534   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.767   2.733   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.886   1.112   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.927  -0.022   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.466  -1.491   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.963  -1.826   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.921  -0.692   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.383   0.777   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.349   1.942   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.839   1.628   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.272   0.158   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.393  -1.060   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.939  -2.638   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.361  -2.938   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.313  -1.709   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.387  -0.838   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.599  -0.265   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.081  -0.007   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.759   0.870   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.502   2.388   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.976  -3.776   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.473  -2.165   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.183   1.942   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.413   0.913   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.467   0.515   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      15.339   2.961   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   38                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20   35                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24   34                                             
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28   31                                             
CONECT   24   23   19   25                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23   32                                                  
CONECT   32   31                                                            
CONECT   33   25                                                            
CONECT   34   19                                                            
CONECT   35   15                                                            
CONECT   36    9                                                            
CONECT   37    8                                                            
CONECT   38    7                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₁₀

Average Mass

538.6340 Da

Monoisotopic Mass

538.27780 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@]3(C)[C@@H]2CC[C@@]24C[C@@H](C[C@H](O)[C@@H]32)C(=C)[C@H]4O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C28H42O10/c1-13-15-10-16(30)22-26(3)7-5-8-27(4,18(26)6-9-28(22,11-15)23(13)34)25(35)38-24-21(33)20(32)19(31)17(37-24)12-36-14(2)29/h15-24,30-34H,1,5-12H2,2-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23-,24+,26-,27-,28-/m1/s1

InChI Key

QMDOXTLVLXTCOY-XHDYRJEISA-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

Classification

Not classified

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

33823647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 6'-O-Acetylpaniculoside II (NP0139752)

MOL for NP0139752 (6'-O-Acetylpaniculoside II)

3D MOL for NP0139752 (6'-O-Acetylpaniculoside II)

3D SDF for NP0139752 (6'-O-Acetylpaniculoside II)

3D-SDF for NP0139752 (6'-O-Acetylpaniculoside II)

PDB for NP0139752 (6'-O-Acetylpaniculoside II)

3D PDB for NP0139752 (6'-O-Acetylpaniculoside II)

SMILES for NP0139752 (6'-O-Acetylpaniculoside II)

INCHI for NP0139752 (6'-O-Acetylpaniculoside II)

Structure for NP0139752 (6'-O-Acetylpaniculoside II)

3D Structure for NP0139752 (6'-O-Acetylpaniculoside II)