NP-MRD: Showing NP-Card for Olivil 4'-O-glucoside (NP0138648)

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Record Information

Version

1.0

Created at

2022-06-29 17:39:14 UTC

Updated at

2022-06-29 17:39:14 UTC

NP-MRD ID

NP0138648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Olivil 4'-O-glucoside

Description

Olivil 4'-O-glucoside is found in Carex distachya, Cerbera manghas, Epimedium grandiflorum, Eucommia ulmoides, Stereospermum cylindricum and Syringa vulgaris.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219392D          

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M  END

     RDKit          3D

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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  6  0  0  0
  4 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
 30 37  1  1  0  0  0
 29 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0138648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)[C@H]1OC[C@](O)(CC2=CC(OC)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)[C@@H]1CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26-/m1/s1

> <INCHI_KEY>
SXGSYHDLSPXCMU-CTQTXEDXSA-N

> <FORMULA>
C26H34O12

> <MOLECULAR_WEIGHT>
538.546

> <EXACT_MASS>
538.205026535

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.19066901829126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-(4-{[(3S,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.7830246623333335

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18094087808925

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908332113039348

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6753338846636128

> <JCHEM_POLAR_SURFACE_AREA>
187.76

> <JCHEM_REFRACTIVITY>
130.42829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-(4-{[(3S,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl}-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.913  -3.024   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.944  -1.879   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.450  -2.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.480  -1.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.987  -1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.463  -2.840   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.432  -3.984   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.926  -3.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.908  -5.449   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.878  -6.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.632  -7.499   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.108  -8.963   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.648  -8.963   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.123  -7.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.588  -7.023   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.908  -5.516   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.553 -10.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.926 -11.616   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.832 -12.862   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.363 -12.701   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.990 -11.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.084 -10.048   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.268 -13.947   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.205 -14.269   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.110 -15.515   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.847  -5.449   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.005   0.409   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.035   1.554   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.541   1.234   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.572   2.378   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.096   3.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.590   4.163   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.559   3.019   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.114   5.628   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.144   6.772   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.126   4.987   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.078   2.058   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.017  -0.231   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   14   26                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   13   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
CONECT   24   19   25                                                       
CONECT   25   24                                                            
CONECT   26   10                                                            
CONECT   27    4   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₂

Average Mass

538.5460 Da

Monoisotopic Mass

538.20503 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

76880-93-8

SMILES

COC1=C(O)C=CC(=C1)[C@H]1OC[C@](O)(CC2=CC(OC)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)[C@@H]1CO

InChI Identifier

InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26-/m1/s1

InChI Key

SXGSYHDLSPXCMU-CTQTXEDXSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Carex distachya	LOTUS Database	35616633
Cerbera manghas	LOTUS Database	35616633
Epimedium grandiflorum	LOTUS Database	35616633
Eucommia ulmoides	LOTUS Database	35616633
Stereospermum cylindricum	LOTUS Database	35616633
Syringa vulgaris	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Olivil 4'-O-glucoside (NP0138648)

MOL for NP0138648 (Olivil 4'-O-glucoside)

3D MOL for NP0138648 (Olivil 4'-O-glucoside)

3D SDF for NP0138648 (Olivil 4'-O-glucoside)

3D-SDF for NP0138648 (Olivil 4'-O-glucoside)

PDB for NP0138648 (Olivil 4'-O-glucoside)

3D PDB for NP0138648 (Olivil 4'-O-glucoside)

SMILES for NP0138648 (Olivil 4'-O-glucoside)

INCHI for NP0138648 (Olivil 4'-O-glucoside)

Structure for NP0138648 (Olivil 4'-O-glucoside)

3D Structure for NP0138648 (Olivil 4'-O-glucoside)