Np mrd loader

Showing NP-Card for 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside] (NP0335607)

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Record Information
Version2.0
Created at2024-09-11 02:23:28 UTC
Updated at2024-09-11 02:23:29 UTC
NP-MRD IDNP0335607
Secondary Accession NumbersNone
Natural Product Identification
Common Name25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]
Description25-Acetyl-6,7-didehydrofevicordin F 3-[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 25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside].
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335607 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])


  Mrv2104 05262304552D          

 61 66  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0335607 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

Download
3D SDF for NP0335607 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])

  Mrv2104 05262304552D          

 61 66  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0335607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1/C43H62O18/c1-18-20-9-10-26-40(5)14-23(47)36(43(8,56)27(48)11-12-39(3,4)61-19(2)45)41(40,6)15-28(49)42(26,7)21(20)13-22(46)35(18)60-38-34(55)32(53)30(51)25(59-38)17-57-37-33(54)31(52)29(50)24(16-44)58-37/h9-13,23-27,29-34,36-38,44,46-48,50-56H,14-17H2,1-8H3/b12-11+

> <INCHI_KEY>
SQETUVZNOCBWJQ-VAWYXSNFNA-N

> <FORMULA>
C43H62O18

> <MOLECULAR_WEIGHT>
866.951

> <EXACT_MASS>
866.393615156

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
89.23531942270041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.9306140833333341

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.900787109801401

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896928431705765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.405696747548848

> <JCHEM_POLAR_SURFACE_AREA>
302.82000000000005

> <JCHEM_REFRACTIVITY>
213.79030000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335607 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])
Download
PDB for NP0335607 (25-Acetyl-6,7-didehydrofevicordin F 3-[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      22.091  -1.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.670   1.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.249  -1.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.506  -3.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.070   0.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.374   0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.099  -0.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.320  -3.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.836  -3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.354   1.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.934   0.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.091  -2.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.697 -12.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.242  -7.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.812  -2.988   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.565  -1.559   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.220 -10.865   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.249  -6.156   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.828   1.926   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.736 -10.594   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.733  -6.427   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.259  -9.146   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.260  -5.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.266  -7.969   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.264  -3.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.938  -0.506   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.750  -8.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.779  -3.531   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.459   0.078   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.883   0.710   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.690 -13.491   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      19.620  -2.775   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.349   0.815   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      14.814  -2.508   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.248   3.352   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.897   1.628   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.729 -11.772   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.210  -7.876   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.775  -8.875   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.776  -5.521   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.790  -6.520   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.729  -2.624   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.667   1.655   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.758  -7.063   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.227  -9.688   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.772  -4.708   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.303  -2.082   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      19.985  -0.133   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   39                                                            
CONECT    4   39                                                            
CONECT    5   40                                                            
CONECT    6   41                                                            
CONECT    7   42                                                            
CONECT    8   43                                                            
CONECT    9   10   20                                                       
CONECT   10    9   26                                                       
CONECT   11   12   27                                                       
CONECT   12   11   39                                                       
CONECT   13   21   22                                                       
CONECT   14   23   40                                                       
CONECT   15   28   41                                                       
CONECT   16   24   44                                                       
CONECT   17   25   57                                                       
CONECT   18    1   20   35                                                  
CONECT   19    2   45   61                                                  
CONECT   20    9   18   21                                                  
CONECT   21   13   20   42                                                  
CONECT   22   13   35   46                                                  
CONECT   23   14   36   47                                                  
CONECT   24   16   29   58                                                  
CONECT   25   17   30   59                                                  
CONECT   26   10   40   42                                                  
CONECT   27   11   43   48                                                  
CONECT   28   15   42   49                                                  
CONECT   29   24   31   50                                                  
CONECT   30   25   32   51                                                  
CONECT   31   29   33   52                                                  
CONECT   32   30   34   53                                                  
CONECT   33   31   37   54                                                  
CONECT   34   32   38   55                                                  
CONECT   35   18   22   60                                                  
CONECT   36   23   41   43                                                  
CONECT   37   33   57   58                                                  
CONECT   38   34   59   60                                                  
CONECT   39    3    4   12   61                                             
CONECT   40    5   14   26   41                                             
CONECT   41    6   15   36   40                                             
CONECT   42    7   21   26   28                                             
CONECT   43    8   27   36   56                                             
CONECT   44   16                                                            
CONECT   45   19                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   27                                                            
CONECT   49   28                                                            
CONECT   50   29                                                            
CONECT   51   30                                                            
CONECT   52   31                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
CONECT   56   43                                                            
CONECT   57   17   37                                                       
CONECT   58   24   37                                                       
CONECT   59   25   38                                                       
CONECT   60   35   38                                                       
CONECT   61   19   39                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

Download
3D PDB for NP0335607 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])
Download
SMILES for NP0335607 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])
CC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C
Download
INCHI for NP0335607 (25-Acetyl-6,7-didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside])
InChI=1/C43H62O18/c1-18-20-9-10-26-40(5)14-23(47)36(43(8,56)27(48)11-12-39(3,4)61-19(2)45)41(40,6)15-28(49)42(26,7)21(20)13-22(46)35(18)60-38-34(55)32(53)30(51)25(59-38)17-57-37-33(54)31(52)29(50)24(16-44)58-37/h9-13,23-27,29-34,36-38,44,46-48,50-56H,14-17H2,1-8H3/b12-11+
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View in JSmol
SynonymsNot Available
Chemical FormulaC43H62O18
Average Mass866.9510 Da
Monoisotopic Mass866.39362 Da
IUPAC Name(3E)-6-(2,8-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl)-5,6-dihydroxy-2-methylhept-3-en-2-yl acetate
Traditional Name(3E)-6-(2,8-dihydroxy-3a,6,9b,11a-tetramethyl-10-oxo-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,3H,3bH,11H-cyclopenta[a]phenanthren-1-yl)-5,6-dihydroxy-2-methylhept-3-en-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC(C)(C)\C=C\C(O)C(C)(O)C1C(O)CC2(C)C3C=CC4=C(C)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=C(O)C=C4C3(C)C(=O)CC12C
InChI Identifier
InChI=1/C43H62O18/c1-18-20-9-10-26-40(5)14-23(47)36(43(8,56)27(48)11-12-39(3,4)61-19(2)45)41(40,6)15-28(49)42(26,7)21(20)13-22(46)35(18)60-38-34(55)32(53)30(51)25(59-38)17-57-37-33(54)31(52)29(50)24(16-44)58-37/h9-13,23-27,29-34,36-38,44,46-48,50-56H,14-17H2,1-8H3/b12-11+
InChI KeySQETUVZNOCBWJQ-VAWYXSNFNA-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
    • 

  • 20-hydroxysteroid
    • 

  • Steroid ester
    • 

  • 2-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 11-oxosteroid
    • 

  • Oxosteroid
    • 

  • 16-hydroxysteroid
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Phenolic glycoside
    • 

  • Phenanthrene
    • 

  • Alkyl glycoside
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Naphthalene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Tertiary alcohol
    • 

  • Cyclic alcohol
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • 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-0.93ChemAxon
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area302.82 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity213.79 m³·mol⁻¹ChemAxon
Polarizability89.24 ųChemAxon
Number of Rings6ChemAxon
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