Np mrd loader

Showing NP-Card for Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] (NP0336020)

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Record Information
Version2.0
Created at2024-09-11 04:21:49 UTC
Updated at2024-09-11 04:21:50 UTC
NP-MRD IDNP0336020
Secondary Accession NumbersNone
Natural Product Identification
Common NameFevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside]
DescriptionFevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside] belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside].
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336020 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])


  Mrv2104 05262306542D          

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M  END
Download

3D MOL for NP0336020 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])

Download
3D SDF for NP0336020 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])

  Mrv2104 05262306542D          

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 49 41  1  0  0  0  0
 50 17  1  0  0  0  0
 51 21  2  0  0  0  0
 52 24  1  0  0  0  0
 53 29  2  0  0  0  0
 54 30  2  0  0  0  0
 55 31  1  0  0  0  0
 56 32  1  0  0  0  0
 57 33  1  0  0  0  0
 58 34  1  0  0  0  0
 59 35  1  0  0  0  0
 60 36  1  0  0  0  0
 61 37  1  0  0  0  0
 62 38  1  0  0  0  0
 63 39  1  0  0  0  0
 64 49  1  0  0  0  0
 65 18  1  0  0  0  0
 65 42  1  0  0  0  0
 66 20  1  0  0  0  0
 66 43  1  0  0  0  0
 67 25  1  0  0  0  0
 67 44  1  0  0  0  0
 68 26  1  0  0  0  0
 68 42  1  0  0  0  0
 69 27  1  0  0  0  0
 69 44  1  0  0  0  0
 70 40  1  0  0  0  0
 70 43  1  0  0  0  0
 71 21  1  0  0  0  0
 71 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(CO)OC(OCC3OC(OC4=C(O)C(C)=C5CCC6C7(C)CC(O)C(C(C)(O)C(=O)CCC(C)(C)OC(C)=O)C7(C)CC(=O)C6(C)C5=C4)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C49H74O22/c1-19-22-10-11-28-46(6)15-24(52)41(49(9,64)29(53)12-13-45(4,5)71-21(3)51)47(46,7)16-30(54)48(28,8)23(22)14-25(31(19)55)67-44-38(62)35(59)33(57)27(69-44)18-65-42-39(63)36(60)40(26(17-50)68-42)70-43-37(61)34(58)32(56)20(2)66-43/h14,20,24,26-28,32-44,50,52,55-64H,10-13,15-18H2,1-9H3

> <INCHI_KEY>
MTLIDTCASADKNT-UHFFFAOYNA-N

> <FORMULA>
C49H74O22

> <MOLECULAR_WEIGHT>
1015.109

> <EXACT_MASS>
1014.467174023

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
105.65596210380234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(8-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

> <JCHEM_LOGP>
-0.7616836633333397

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.77614129199247

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.225512791214213

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505485362211

> <JCHEM_POLAR_SURFACE_AREA>
358.5800000000001

> <JCHEM_REFRACTIVITY>
241.91240000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-(8-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-1H,2H,3H,3bH,4H,5H,11H-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336020 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])
Download
PDB for NP0336020 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.288  -4.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.679 -10.501   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.821   3.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.035   4.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.614   1.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.506  -3.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.070   0.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.374   0.179   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.099  -0.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.320  -3.895   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.836  -3.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.354   1.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.299   2.931   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.091  -2.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.323  -6.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.729  -2.624   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.812  -2.988   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.837 -10.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.295   3.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.807  -6.063   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.206  -1.176   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.828   1.926   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.360 -12.221   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.199   0.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.876 -12.492   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.675   1.450   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.299  -6.969   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.868 -11.315   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.841   1.721   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.776  -5.521   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.815  -7.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.938  -0.506   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.768  -4.344   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.345  -9.866   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.833   0.544   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.824   2.720   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.883   0.710   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.316  -5.157   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      20.715   5.152   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.814  -2.508   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.248   3.352   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.897   1.628   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.303  -2.082   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.367 -13.398   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.715  -0.270   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -3.399 -13.940   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -1.668   2.627   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.306  -8.147   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -5.384 -11.586   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       1.364   3.169   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -0.260  -5.250   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.667   1.655   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -2.245  -2.895   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -1.829  -9.595   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       3.349   0.815   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -4.284  -4.615   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       1.310  -0.905   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -4.338  -8.689   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      20.350   2.510   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   45                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7   47                                                            
CONECT    8   48                                                            
CONECT    9   49                                                            
CONECT   10   11   22                                                       
CONECT   11   10   28                                                       
CONECT   12   13   29                                                       
CONECT   13   12   45                                                       
CONECT   14   23   25                                                       
CONECT   15   24   46                                                       
CONECT   16   30   47                                                       
CONECT   17   26   50                                                       
CONECT   18   27   65                                                       
CONECT   19    1   22   31                                                  
CONECT   20    2   32   66                                                  
CONECT   21    3   51   71                                                  
CONECT   22   10   19   23                                                  
CONECT   23   14   22   48                                                  
CONECT   24   15   41   52                                                  
CONECT   25   14   31   67                                                  
CONECT   26   17   40   68                                                  
CONECT   27   18   33   69                                                  
CONECT   28   11   46   48                                                  
CONECT   29   12   49   53                                                  
CONECT   30   16   48   54                                                  
CONECT   31   19   25   55                                                  
CONECT   32   20   34   56                                                  
CONECT   33   27   35   57                                                  
CONECT   34   32   37   58                                                  
CONECT   35   33   38   59                                                  
CONECT   36   39   40   60                                                  
CONECT   37   34   43   61                                                  
CONECT   38   35   44   62                                                  
CONECT   39   36   42   63                                                  
CONECT   40   26   36   70                                                  
CONECT   41   24   47   49                                                  
CONECT   42   39   65   68                                                  
CONECT   43   37   66   70                                                  
CONECT   44   38   67   69                                                  
CONECT   45    4    5   13   71                                             
CONECT   46    6   15   28   47                                             
CONECT   47    7   16   41   46                                             
CONECT   48    8   23   28   30                                             
CONECT   49    9   29   41   64                                             
CONECT   50   17                                                            
CONECT   51   21                                                            
CONECT   52   24                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
CONECT   64   49                                                            
CONECT   65   18   42                                                       
CONECT   66   20   43                                                       
CONECT   67   25   44                                                       
CONECT   68   26   42                                                       
CONECT   69   27   44                                                       
CONECT   70   40   43                                                       
CONECT   71   21   45                                                       
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

Download
3D PDB for NP0336020 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])
Download
SMILES for NP0336020 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])
CC1OC(OC2C(CO)OC(OCC3OC(OC4=C(O)C(C)=C5CCC6C7(C)CC(O)C(C(C)(O)C(=O)CCC(C)(C)OC(C)=O)C7(C)CC(=O)C6(C)C5=C4)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
Download
INCHI for NP0336020 (Fevicordin B 2-[rhamnosyl-(1->4)-glucosyl-(1->6)-glucoside])
InChI=1/C49H74O22/c1-19-22-10-11-28-46(6)15-24(52)41(49(9,64)29(53)12-13-45(4,5)71-21(3)51)47(46,7)16-30(54)48(28,8)23(22)14-25(31(19)55)67-44-38(62)35(59)33(57)27(69-44)18-65-42-39(63)36(60)40(26(17-50)68-42)70-43-37(61)34(58)32(56)20(2)66-43/h14,20,24,26-28,32-44,50,52,55-64H,10-13,15-18H2,1-9H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC49H74O22
Average Mass1015.1090 Da
Monoisotopic Mass1014.46717 Da
IUPAC Name6-(8-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate
Traditional Name6-(8-{[6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,7-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-1H,2H,3H,3bH,4H,5H,11H-cyclopenta[a]phenanthren-1-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(CO)OC(OCC3OC(OC4=C(O)C(C)=C5CCC6C7(C)CC(O)C(C(C)(O)C(=O)CCC(C)(C)OC(C)=O)C7(C)CC(=O)C6(C)C5=C4)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1/C49H74O22/c1-19-22-10-11-28-46(6)15-24(52)41(49(9,64)29(53)12-13-45(4,5)71-21(3)51)47(46,7)16-30(54)48(28,8)23(22)14-25(31(19)55)67-44-38(62)35(59)33(57)27(69-44)18-65-42-39(63)36(60)40(26(17-50)68-42)70-43-37(61)34(58)32(56)20(2)66-43/h14,20,24,26-28,32-44,50,52,55-64H,10-13,15-18H2,1-9H3
InChI KeyMTLIDTCASADKNT-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal glycosides  
Alternative Parents
Substituents
  • Steroidal glycoside
    • 

  • Oligosaccharide
    • 

  • 22-oxosteroid
    • 

  • 21-oxosteroid
    • 

  • 20-hydroxysteroid
    • 

  • Steroid ester
    • 

  • 3-hydroxysteroid
    • 

  • 11-oxosteroid
    • 

  • Oxosteroid
    • 

  • 16-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Phenolic glycoside
    • 

  • Fatty acyl glycoside
    • 

  • Phenanthrene
    • 

  • Alkyl glycoside
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Tetralin
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Fatty acyl
    • 

  • Acyloin
    • 

  • Alpha-hydroxy ketone
    • 

  • Cyclic alcohol
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.76ChemAxon
pKa (Strongest Acidic)10.23ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area358.58 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity241.91 m³·mol⁻¹ChemAxon
Polarizability105.66 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available