NP-MRD: Showing NP-Card for Fujikinetin 7-O-laminaribioside (NP0057083)

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Record Information

Version

2.0

Created at

2022-04-28 02:37:51 UTC

Updated at

2022-04-28 02:37:52 UTC

NP-MRD ID

NP0057083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fujikinetin 7-O-laminaribioside

Description

Fujikinetin 7-o-laminaribioside belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Thus, fujikinetin 7-O-laminaribioside is considered to be a flavonoid. Fujikinetin 7-O-laminaribioside is found in Cladrastis spp. Based on a literature review very few articles have been published on Fujikinetin 7-o-laminaribioside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204372D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282204372D          

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    7.6391    8.5354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    8.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    9.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    8.1229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4970    8.5354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2115    8.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2115    7.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4970    6.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7825    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2115    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    8.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    9.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24  1  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  6  0  0  0
 36 43  1  1  0  0  0
 35 44  1  6  0  0  0
 25 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0057083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-38-16-5-12-15(39-9-13(21(12)32)11-2-3-14-17(4-11)41-10-40-14)6-18(16)42-29-26(37)27(23(34)20(8-31)44-29)45-28-25(36)24(35)22(33)19(7-30)43-28/h2-6,9,19-20,22-31,33-37H,7-8,10H2,1H3/t19-,20-,22-,23-,24+,25-,26-,27+,28+,29-/m1/s1

> <INCHI_KEY>
SPYSWCKQXSPVLD-NCGRWFEPSA-N

> <FORMULA>
C29H32O16

> <MOLECULAR_WEIGHT>
636.559

> <EXACT_MASS>
636.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.85530173490477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-1.5393385040000003

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45284555002419

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.93420557712151

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565339608

> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999998

> <JCHEM_REFRACTIVITY>
144.50890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      14.260  11.313   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.926  10.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.925   6.693   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.925  11.313   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.126   8.709   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.220   7.463   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.126   6.217   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.926   9.003   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.260   8.233   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.593   9.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.260  12.853   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.593  13.623   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.593  15.163   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.260  15.933   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.926  15.163   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.926  13.623   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.592  15.933   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.259  15.163   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.260  17.473   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.927  15.933   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.261  15.163   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.594  15.933   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.928  15.163   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.928  13.623   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.594  12.853   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      18.261  13.623   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.594  11.313   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.928  10.543   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      22.262  12.853   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.262  15.933   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      19.594  17.473   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.927  12.853   0.000  0.00  0.00           O+0
CONECT    1    2   24                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    5   21                                                       
CONECT   21   20    2   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24    1   25   29                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₆

Average Mass

636.5590 Da

Monoisotopic Mass

636.16903 Da

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methoxy-4H-chromen-4-one

Traditional Name

3-(2H-1,3-benzodioxol-5-yl)-7-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C29H32O16/c1-38-16-5-12-15(39-9-13(21(12)32)11-2-3-14-17(4-11)41-10-40-14)6-18(16)42-29-26(37)27(23(34)20(8-31)44-29)45-28-25(36)24(35)22(33)19(7-30)43-28/h2-6,9,19-20,22-31,33-37H,7-8,10H2,1H3/t19-,20-,22-,23-,24+,25-,26-,27+,28+,29-/m1/s1

InChI Key

SPYSWCKQXSPVLD-NCGRWFEPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cladrastis spp.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzodioxole
Anisole
Pyranone
Alkyl aryl ether
Pyran
Oxane
Benzenoid
Heteroaromatic compound
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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
logP	-0.2	ALOGPS
logP	-1.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	232.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.51 m³·mol⁻¹	ChemAxon
Polarizability	62.86 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00010098

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102157747

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fujikinetin 7-O-laminaribioside (NP0057083)

MOL for NP0057083 (Fujikinetin 7-O-laminaribioside)

3D MOL for NP0057083 (Fujikinetin 7-O-laminaribioside)

3D SDF for NP0057083 (Fujikinetin 7-O-laminaribioside)

3D-SDF for NP0057083 (Fujikinetin 7-O-laminaribioside)

PDB for NP0057083 (Fujikinetin 7-O-laminaribioside)

3D PDB for NP0057083 (Fujikinetin 7-O-laminaribioside)

SMILES for NP0057083 (Fujikinetin 7-O-laminaribioside)

INCHI for NP0057083 (Fujikinetin 7-O-laminaribioside)

Structure for NP0057083 (Fujikinetin 7-O-laminaribioside)

3D Structure for NP0057083 (Fujikinetin 7-O-laminaribioside)