Np mrd loader

Showing NP-Card for Spinacetin 3-(2''-feruloylgentiobioside) (NP0335102)

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Record Information
Version2.0
Created at2024-09-10 23:54:07 UTC
Updated at2024-09-10 23:54:08 UTC
NP-MRD IDNP0335102
Secondary Accession NumbersNone
Natural Product Identification
Common NameSpinacetin 3-(2''-feruloylgentiobioside)
DescriptionSpinacetin 3-(2''-feruloylgentiobioside) belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on Spinacetin 3-(2''-feruloylgentiobioside).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335102 (Spinacetin 3-(2''-feruloylgentiobioside))


  Mrv2104 05262302262D          

 60 65  0  0  0  0            999 V2000
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    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60 36  1  0  0  0  0
 60 38  1  0  0  0  0
M  END
Download

3D MOL for NP0335102 (Spinacetin 3-(2''-feruloylgentiobioside))

Download
3D SDF for NP0335102 (Spinacetin 3-(2''-feruloylgentiobioside))

  Mrv2104 05262302262D          

 60 65  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0335102

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OCC3OC(OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+

> <INCHI_KEY>
JPWBILVSQWPLAW-WEVVVXLNNA-N

> <FORMULA>
C39H42O21

> <MOLECULAR_WEIGHT>
846.744

> <EXACT_MASS>
846.221858372

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
81.85649514294171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
0.6452059793333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.35977194531255

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.90228224359286

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649107082982543

> <JCHEM_POLAR_SURFACE_AREA>
319.51000000000005

> <JCHEM_REFRACTIVITY>
200.64610000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335102 (Spinacetin 3-(2''-feruloylgentiobioside))
Download
PDB for NP0335102 (Spinacetin 3-(2''-feruloylgentiobioside))
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      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   52                                                            
CONECT    2   53                                                            
CONECT    3   54                                                            
CONECT    4    7   15                                                       
CONECT    5    9   15                                                       
CONECT    6    8   16                                                       
CONECT    7    4   17                                                       
CONECT    8    6   18                                                       
CONECT    9    5   25                                                       
CONECT   10   15   20                                                       
CONECT   11   16   21                                                       
CONECT   12   19   22                                                       
CONECT   13   23   40                                                       
CONECT   14   24   55                                                       
CONECT   15    4    5   10                                                  
CONECT   16    6   11   34                                                  
CONECT   17    7   20   41                                                  
CONECT   18    8   21   42                                                  
CONECT   19   12   35   43                                                  
CONECT   20   10   17   52                                                  
CONECT   21   11   18   53                                                  
CONECT   22   12   26   56                                                  
CONECT   23   13   27   57                                                  
CONECT   24   14   28   58                                                  
CONECT   25    9   44   59                                                  
CONECT   26   22   29   30                                                  
CONECT   27   23   32   45                                                  
CONECT   28   24   31   46                                                  
CONECT   29   26   35   47                                                  
CONECT   30   26   36   48                                                  
CONECT   31   28   33   49                                                  
CONECT   32   27   37   50                                                  
CONECT   33   31   38   51                                                  
CONECT   34   16   36   56                                                  
CONECT   35   19   29   54                                                  
CONECT   36   30   34   60                                                  
CONECT   37   32   39   59                                                  
CONECT   38   33   58   60                                                  
CONECT   39   37   55   57                                                  
CONECT   40   13                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   25                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   29                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52    1   20                                                       
CONECT   53    2   21                                                       
CONECT   54    3   35                                                       
CONECT   55   14   39                                                       
CONECT   56   22   34                                                       
CONECT   57   23   39                                                       
CONECT   58   24   38                                                       
CONECT   59   25   37                                                       
CONECT   60   36   38                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

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3D PDB for NP0335102 (Spinacetin 3-(2''-feruloylgentiobioside))
Download
SMILES for NP0335102 (Spinacetin 3-(2''-feruloylgentiobioside))
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OCC3OC(OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=C1
Download
INCHI for NP0335102 (Spinacetin 3-(2''-feruloylgentiobioside))
InChI=1/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+
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View in JSmol
SynonymsNot Available
Chemical FormulaC39H42O21
Average Mass846.7440 Da
Monoisotopic Mass846.22186 Da
IUPAC Name2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name2-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OCC3OC(OC4=C(OC5=C(C(O)=C(OC)C(O)=C5)C4=O)C4=CC(OC)=C(O)C=C4)C(O)C(O)C3O)OC(CO)C(O)C2O)=C1
InChI Identifier
InChI=1/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+
InChI KeyJPWBILVSQWPLAW-WEVVVXLNNA-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 flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • 3p-methoxyflavonoid-skeleton
    • 

  • 6-methoxyflavonoid-skeleton
    • 

  • Flavone
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • Chromone
    • 

  • O-glycosyl compound
    • 

  • Methoxyphenol
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Styrene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Phenol
    • 

  • Fatty acid ester
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Alkyl aryl ether
    • 

  • Oxane
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Pyran
    • 

  • Vinylogous acid
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.65ChemAxon
pKa (Strongest Acidic)6.9ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area319.51 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity200.65 m³·mol⁻¹ChemAxon
Polarizability81.86 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