NP-MRD: Showing NP-Card for Rubescin N (NP0332506)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2024-02-15 20:02:25 UTC

Updated at

2024-04-19 10:09:55 UTC

NP-MRD ID

NP0332506

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rubescin N

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02152420022D          

 34 42  0  0  1  0            999 V2000
    0.9158   -3.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -2.4868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4464   -1.6929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7607   -1.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7288   -0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -2.5187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0611   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -4.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -1.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6708   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.6964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6766   -0.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -0.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8456   -1.0851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6212   -1.8790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9063   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -2.0816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5971   -2.8755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3968   -2.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -1.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.8824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3787   -0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9962   -2.2676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7960   -2.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -2.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -3.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
  3 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 21 19  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 21 23  1  1  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  6  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 30 32  1  1  0  0  0
 31 33  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END


  Mrv2104 02152420022D          

 34 42  0  0  1  0            999 V2000
    0.9158   -3.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -2.4868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4464   -1.6929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7607   -1.2342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7288   -0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -2.5187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0611   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -4.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -4.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855   -3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -1.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6708   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -0.6964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6766   -0.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -0.4938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8456   -1.0851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6212   -1.8790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9063   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -2.0816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5971   -2.8755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3968   -2.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -1.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.8824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3787   -0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9962   -2.2676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7960   -2.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -2.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -3.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
  3 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 21 19  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 21 23  1  1  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  6  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 30 32  1  1  0  0  0
 31 33  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332506

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H]3OC[C@]1(C)[C@H]1O[C@H]1C(=O)[C@]2(C)[C@]12O[C@H]1C[C@@]1(C)[C@@H](C[C@@H](O)[C@]11O[C@H]3[C@]21C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O7/c1-21-10-30-15-17(21)23(3,18(28)16-19(21)31-16)26-14(32-26)8-22(2)12(11-5-6-29-9-11)7-13(27)25(22)24(26,4)20(15)33-25/h5-6,9,12-17,19-20,27H,7-8,10H2,1-4H3/t12-,13+,14-,15+,16-,17-,19-,20+,21-,22-,23+,24-,25-,26+/m0/s1

> <INCHI_KEY>
PXLYFRWQMKZODI-NCPKCMHWSA-N

> <FORMULA>
C26H30O7

> <MOLECULAR_WEIGHT>
454.519

> <EXACT_MASS>
454.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.28129459869792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,6R,7R,10R,11S,13S,14R,16S,17S,19S,21S,22S)-16-(furan-3-yl)-14-hydroxy-2,7,17,21-tetramethyl-5,9,12,20-tetraoxaoctacyclo[9.9.1.1^{2,7}.0^{1,19}.0^{4,6}.0^{13,17}.0^{13,21}.0^{10,22}]docosan-3-one

> <JCHEM_LOGP>
1.7938132863333323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.927249029138213

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7420424584662317

> <JCHEM_POLAR_SURFACE_AREA>
93.96000000000001

> <JCHEM_REFRACTIVITY>
111.5004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6R,7R,10R,11S,13S,14R,16S,17S,19S,21S,22S)-16-(furan-3-yl)-14-hydroxy-2,7,17,21-tetramethyl-5,9,12,20-tetraoxaoctacyclo[9.9.1.1^{2,7}.0^{1,19}.0^{4,6}.0^{13,17}.0^{13,21}.0^{10,22}]docosan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-FEB-24         0                                  
HETATM    1  C   UNK     0       1.710  -6.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.281  -4.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.700  -3.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.420  -2.304   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.360  -0.765   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.210  -3.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.742  -4.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.114  -5.982   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.418  -7.427   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.792  -8.379   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.072  -7.523   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.653  -6.041   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.193  -2.782   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.119  -1.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.612  -1.300   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.130  -0.881   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.104  -0.922   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.178  -2.025   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.760  -3.507   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.292  -4.953   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.267  -3.886   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.848  -5.368   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.341  -4.989   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.355  -5.746   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       5.686  -2.404   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       8.671  -1.647   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.040  -0.942   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.340   0.179   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.822   0.441   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.745  -2.751   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.326  -4.233   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.819  -3.855   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.834  -4.611   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.415  -6.093   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   24                                             
CONECT    3    2    4   13   16                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13    3   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15    3                                                       
CONECT   17   15   18   29                                                  
CONECT   18   17   19   25   26                                             
CONECT   19   18   20   21   33                                             
CONECT   20   19                                                            
CONECT   21   19   13   22   23                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   21                                                       
CONECT   24   22    2                                                       
CONECT   25   18                                                            
CONECT   26   18   27   28   30                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   17                                                       
CONECT   30   26   31   32                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   30                                                       
CONECT   33   31   19   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₇

Average Mass

454.5190 Da

Monoisotopic Mass

454.19915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H]3OC[C@]1(C)[C@H]1O[C@H]1C(=O)[C@]2(C)[C@]12O[C@H]1C[C@@]1(C)[C@@H](C[C@@H](O)[C@]11O[C@H]3[C@]21C)C1=COC=C1

InChI Identifier

InChI=1S/C26H30O7/c1-21-10-30-15-17(21)23(3,18(28)16-19(21)31-16)26-14(32-26)8-22(2)12(11-5-6-29-9-11)7-13(27)25(22)24(26,4)20(15)33-25/h5-6,9,12-17,19-20,27H,7-8,10H2,1-4H3/t12-,13+,14-,15+,16-,17-,19-,20+,21-,22-,23+,24-,25-,26+/m0/s1

InChI Key

PXLYFRWQMKZODI-NCPKCMHWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[Proton, ] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
HMQC NMR	[Proton, Carbon¹³] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
HMBC NMR	[Proton, Carbon¹³] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
1D NMR	[Carbon¹³, ] NMR Spectrum (2D, 151 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
NOESY NMR	[Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum
COSY NMR	[Proton, Proton] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Not Available	Not Available	2024-02-15	View Spectrum

Predicted Spectra

Not Available

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

Not Available

References

General References

Not Available

Showing NP-Card for Rubescin N (NP0332506)

MOL for NP0332506 (Rubescin N)

3D MOL for NP0332506 (Rubescin N)

3D SDF for NP0332506 (Rubescin N)

3D-SDF for NP0332506 (Rubescin N)

PDB for NP0332506 (Rubescin N)

3D PDB for NP0332506 (Rubescin N)

SMILES for NP0332506 (Rubescin N)

INCHI for NP0332506 (Rubescin N)

Structure for NP0332506 (Rubescin N)

3D Structure for NP0332506 (Rubescin N)