NP-MRD: Showing NP-Card for cis-Aegineoside (NP0138507)

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Record Information

Version

2.0

Created at

2022-06-29 17:32:43 UTC

Updated at

2022-06-29 17:32:44 UTC

NP-MRD ID

NP0138507

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cis-Aegineoside

Description

Cis-Aegineoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on cis-Aegineoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219322D          

 38 41  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306292219322D          

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  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138507

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C/C(O)=O)=CC2=C1O[C@@H]([C@H]2CO)C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O12/c1-34-17-9-13(4-5-16(17)36-26-23(33)22(32)21(31)19(11-28)37-26)24-15(10-27)14-7-12(3-6-20(29)30)8-18(35-2)25(14)38-24/h3-9,15,19,21-24,26-28,31-33H,10-11H2,1-2H3,(H,29,30)/b6-3-/t15-,19+,21+,22-,23+,24+,26+/m0/s1

> <INCHI_KEY>
QQYGUIBEIDPARU-VCKKEEOWSA-N

> <FORMULA>
C26H30O12

> <MOLECULAR_WEIGHT>
534.514

> <EXACT_MASS>
534.173726406

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.755133455612125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-2-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.11458132166666676

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.199572427343234

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.674681073151983

> <JCHEM_PKA_STRONGEST_BASIC>
-2.715490034631145

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
130.46869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-2-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

> <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       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.433   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.107   2.104   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.743   0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.513   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.053   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.823   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.053   4.771   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.513   4.771   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.743   3.437   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.743   6.105   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.513   7.438   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.823   6.105   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -8.363   3.437   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.823   0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.203  -1.897   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.743  -1.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.122  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.455   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22                                                            
CONECT   32   16   33                                                       
CONECT   33   32                                                            
CONECT   34    5   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₁₂

Average Mass

534.5140 Da

Monoisotopic Mass

534.17373 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C/C(O)=O)=CC2=C1O[C@@H]([C@H]2CO)C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C26H30O12/c1-34-17-9-13(4-5-16(17)36-26-23(33)22(32)21(31)19(11-28)37-26)24-15(10-27)14-7-12(3-6-20(29)30)8-18(35-2)25(14)38-24/h3-9,15,19,21-24,26-28,31-33H,10-11H2,1-2H3,(H,29,30)/b6-3-/t15-,19+,21+,22-,23+,24+,26+/m0/s1

InChI Key

QQYGUIBEIDPARU-VCKKEEOWSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Neolignan skeleton
Phenolic glycoside
Hexose monosaccharide
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Coumaran
Benzofuran
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114935427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162639148

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for cis-Aegineoside (NP0138507)

MOL for NP0138507 (cis-Aegineoside)

3D MOL for NP0138507 (cis-Aegineoside)

3D SDF for NP0138507 (cis-Aegineoside)

3D-SDF for NP0138507 (cis-Aegineoside)

PDB for NP0138507 (cis-Aegineoside)

3D PDB for NP0138507 (cis-Aegineoside)

SMILES for NP0138507 (cis-Aegineoside)

INCHI for NP0138507 (cis-Aegineoside)

Structure for NP0138507 (cis-Aegineoside)

3D Structure for NP0138507 (cis-Aegineoside)