Np mrd loader

Showing NP-Card for (2r,4s,5s)-2-{[(3r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0239943)

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Record Information
Version2.0
Created at2022-09-06 23:37:56 UTC
Updated at2022-09-06 23:37:56 UTC
NP-MRD IDNP0239943
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2r,4s,5s)-2-{[(3r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
DescriptionIsorhamnetin 3-(3'''-ferulylrobinobioside) 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 Isorhamnetin 3-(3'''-ferulylrobinobioside).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0239943 ((2r,4s,5s)-2-{[(3r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)


  Mrv1652309072201382D          

 57 62  0  0  1  0            999 V2000
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0239943 ((2r,4s,5s)-2-{[(3r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Download
3D SDF for NP0239943 ((2r,4s,5s)-2-{[(3r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

  Mrv1652309072201382D          

 57 62  0  0  1  0            999 V2000
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0239943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@@H](O)C(C)O[C@@H](OCC3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C(OC)=C4)C(O)C(O)[C@H]3O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O19/c1-15-28(44)35(56-26(43)9-5-16-4-7-19(40)22(10-16)50-2)33(49)37(53-15)52-14-25-29(45)31(47)32(48)38(55-25)57-36-30(46)27-21(42)12-18(39)13-24(27)54-34(36)17-6-8-20(41)23(11-17)51-3/h4-13,15,25,28-29,31-33,35,37-42,44-45,47-49H,14H2,1-3H3/b9-5+/t15?,25?,28-,29-,31?,32?,33?,35-,37+,38-/m0/s1

> <INCHI_KEY>
AFJSSOKKLPPJLD-JFJDFXGTSA-N

> <FORMULA>
C38H40O19

> <MOLECULAR_WEIGHT>
800.719

> <EXACT_MASS>
800.216379068

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
79.29116956165662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.8497872116666676

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.929178689942022

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.374149212164456

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686043797259

> <JCHEM_POLAR_SURFACE_AREA>
290.05

> <JCHEM_REFRACTIVITY>
192.63920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0239943 ((2r,4s,5s)-2-{[(3r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)
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PDB for NP0239943 ((2r,4s,5s)-2-{[(3r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   52                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   49                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   47                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   23                                                       
CONECT   32   22   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41                                                  
CONECT   41   40   21   42                                                  
CONECT   42   41                                                            
CONECT   43   19   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   17   48                                                  
CONECT   48   47                                                            
CONECT   49   14   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   11   53                                                  
CONECT   53   52                                                            
CONECT   54    5   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    3   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

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3D PDB for NP0239943 ((2r,4s,5s)-2-{[(3r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)
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SMILES for NP0239943 ((2r,4s,5s)-2-{[(3r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)
COC1=CC(\C=C\C(=O)O[C@H]2[C@@H](O)C(C)O[C@@H](OCC3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C(OC)=C4)C(O)C(O)[C@H]3O)C2O)=CC=C1O
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INCHI for NP0239943 ((2r,4s,5s)-2-{[(3r,6s)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)
InChI=1S/C38H40O19/c1-15-28(44)35(56-26(43)9-5-16-4-7-19(40)22(10-16)50-2)33(49)37(53-15)52-14-25-29(45)31(47)32(48)38(55-25)57-36-30(46)27-21(42)12-18(39)13-24(27)54-34(36)17-6-8-20(41)23(11-17)51-3/h4-13,15,25,28-29,31-33,35,37-42,44-45,47-49H,14H2,1-3H3/b9-5+/t15?,25?,28-,29-,31?,32?,33?,35-,37+,38-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC38H40O19
Average Mass800.7190 Da
Monoisotopic Mass800.21638 Da
IUPAC Name(2R,4S,5S)-2-{[(3R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name(2R,4S,5S)-2-{[(3R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=CC(\C=C\C(=O)O[C@H]2[C@@H](O)C(C)O[C@@H](OCC3O[C@@H](OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C(OC)=C4)C(O)C(O)[C@H]3O)C2O)=CC=C1O
InChI Identifier
InChI=1S/C38H40O19/c1-15-28(44)35(56-26(43)9-5-16-4-7-19(40)22(10-16)50-2)33(49)37(53-15)52-14-25-29(45)31(47)32(48)38(55-25)57-36-30(46)27-21(42)12-18(39)13-24(27)54-34(36)17-6-8-20(41)23(11-17)51-3/h4-13,15,25,28-29,31-33,35,37-42,44-45,47-49H,14H2,1-3H3/b9-5+/t15?,25?,28-,29-,31?,32?,33?,35-,37+,38-/m0/s1
InChI KeyAFJSSOKKLPPJLD-JFJDFXGTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Flavone
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Coumaric acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Methoxyphenol
    • 

  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Styrene
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Fatty acid ester
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Fatty acyl
    • 

  • Monocyclic benzene moiety
    • 

  • Pyran
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Vinylogous acid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP1.85ChemAxon
pKa (Strongest Acidic)6.37ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area290.05 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity192.64 m³·mol⁻¹ChemAxon
Polarizability79.29 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 IDC00006016  
Chemspider ID24845034  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44259354  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]