NP-MRD: Showing NP-Card for Pseudobaptigenin 7-O-laminaribioside (NP0057074)

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Record Information

Version

2.0

Created at

2022-04-28 02:37:31 UTC

Updated at

2022-04-28 02:37:31 UTC

NP-MRD ID

NP0057074

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudobaptigenin 7-O-laminaribioside

Description

Pseudobaptigenin 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, pseudobaptigenin 7-O-laminaribioside is considered to be a flavonoid. Pseudobaptigenin 7-O-laminaribioside is found in Cladrastis spp. Based on a literature review very few articles have been published on Pseudobaptigenin 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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    9.2148   -1.3646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2148   -0.5396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5003   -0.1271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7858   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -0.1271    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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 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
 22  1  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 24 31  1  1  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  6  0  0  0
 38 39  1  0  0  0  0
 35 40  1  1  0  0  0
 34 41  1  6  0  0  0
 33 42  1  1  0  0  0
 23 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0057074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC3=CC=C4C(=O)C(=COC4=C3)C3=CC4=C(OCO4)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O15/c29-7-18-21(32)23(34)24(35)27(41-18)43-26-22(33)19(8-30)42-28(25(26)36)40-12-2-3-13-16(6-12)37-9-14(20(13)31)11-1-4-15-17(5-11)39-10-38-15/h1-6,9,18-19,21-30,32-36H,7-8,10H2/t18-,19-,21-,22-,23+,24-,25-,26+,27+,28-/m1/s1

> <INCHI_KEY>
MVXVJUZTOCOJJR-WITZSWEQSA-N

> <FORMULA>
C28H30O15

> <MOLECULAR_WEIGHT>
606.533

> <EXACT_MASS>
606.158470266

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
60.15437189121449

> <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}-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.3816672383333342

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.452913748253184

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.934276655797936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565339608

> <JCHEM_POLAR_SURFACE_AREA>
223.29

> <JCHEM_REFRACTIVITY>
138.0457

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e+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}chromen-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      10.533   1.303   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.864   3.613   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.865   5.923   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.268   8.709   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.173   7.463   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.268   6.217   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.533  -0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.866  -1.007   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.866  -2.547   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.533  -3.317   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.199  -1.007   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.531  -2.547   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.533  -4.857   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.200  -3.317   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.534  -2.547   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.867  -3.317   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.201  -2.547   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.201  -1.007   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.867  -0.237   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.534  -1.007   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.867   1.303   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.201   2.073   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      18.535  -0.237   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      18.535  -3.317   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      15.867  -4.857   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.200  -0.237   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
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   19                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13                                                       
CONECT   20    5   21                                                       
CONECT   21   20    2                                                       
CONECT   22    1   23   27                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25                                                            
CONECT   31   24   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   34                                                            
CONECT   42   33                                                            
CONECT   43   23                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₀O₁₅

Average Mass

606.5330 Da

Monoisotopic Mass

606.15847 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}-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}chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC3=CC=C4C(=O)C(=COC4=C3)C3=CC4=C(OCO4)C=C3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C28H30O15/c29-7-18-21(32)23(34)24(35)27(41-18)43-26-22(33)19(8-30)42-28(25(26)36)40-12-2-3-13-16(6-12)37-9-14(20(13)31)11-1-4-15-17(5-11)39-10-38-15/h1-6,9,18-19,21-30,32-36H,7-8,10H2/t18-,19-,21-,22-,23+,24-,25-,26+,27+,28-/m1/s1

InChI Key

MVXVJUZTOCOJJR-WITZSWEQSA-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-7-o-glycoside
Isoflavonoid o-glycoside
Isoflavone
Phenolic glycoside
O-glycosyl compound
Chromone
Disaccharide
Glycosyl compound
Benzopyran
1-benzopyran
Benzodioxole
Pyranone
Pyran
Benzenoid
Oxane
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
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	-0.23	ALOGPS
logP	-1.4	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.05 m³·mol⁻¹	ChemAxon
Polarizability	60.15 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

C00010086

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

102147470

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pseudobaptigenin 7-O-laminaribioside (NP0057074)

MOL for NP0057074 (Pseudobaptigenin 7-O-laminaribioside)

3D MOL for NP0057074 (Pseudobaptigenin 7-O-laminaribioside)

3D SDF for NP0057074 (Pseudobaptigenin 7-O-laminaribioside)

3D-SDF for NP0057074 (Pseudobaptigenin 7-O-laminaribioside)

PDB for NP0057074 (Pseudobaptigenin 7-O-laminaribioside)

3D PDB for NP0057074 (Pseudobaptigenin 7-O-laminaribioside)

SMILES for NP0057074 (Pseudobaptigenin 7-O-laminaribioside)

INCHI for NP0057074 (Pseudobaptigenin 7-O-laminaribioside)

Structure for NP0057074 (Pseudobaptigenin 7-O-laminaribioside)

3D Structure for NP0057074 (Pseudobaptigenin 7-O-laminaribioside)