NP-MRD: Showing NP-Card for methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate (NP0228535)

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Record Information

Version

2.0

Created at

2022-09-06 08:14:01 UTC

Updated at

2022-09-06 08:14:01 UTC

NP-MRD ID

NP0228535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate

Description

Methyl (3R,4E)-4-formyl-3-{[(2R,3'R,4'S,5R)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'H-spiro[1,4-dioxolane-2,2'-naphthalene]-5-yl]methyl}hex-4-enoate belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate is found in Ilex pubescens. Based on a literature review very few articles have been published on methyl (3R,4E)-4-formyl-3-{[(2R,3'R,4'S,5R)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'H-spiro[1,4-dioxolane-2,2'-naphthalene]-5-yl]methyl}hex-4-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210142D          

 40 43  0  0  1  0            999 V2000
    8.2108   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7819   -1.4947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0674   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4963   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1638   -3.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
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 16 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 16 40  1  6  0  0  0
 13 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062210142D          

 40 43  0  0  1  0            999 V2000
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    6.1140   -5.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784   -4.5829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9579   -4.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -5.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -5.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170   -4.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -4.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -2.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224   -3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -3.9155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9278   -3.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127   -2.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -3.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  3  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
 28 36  1  0  0  0  0
 27 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 16 40  1  6  0  0  0
 13 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@H](C[C@@H]1OC[C@]2(CC3=CC(OC)=C(O)C=C3[C@@H]([C@@H]2CO)C2=CC=C(O)C(OC)=C2)O1)C(=C/C)\C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O10/c1-5-17(14-31)19(10-27(35)38-4)11-28-39-16-30(40-28)13-20-9-26(37-3)24(34)12-21(20)29(22(30)15-32)18-6-7-23(33)25(8-18)36-2/h5-9,12,14,19,22,28-29,32-34H,10-11,13,15-16H2,1-4H3/b17-5-/t19-,22-,28+,29-,30-/m0/s1

> <INCHI_KEY>
IMJBKONVJSSZPF-QGCVJHOHSA-N

> <FORMULA>
C30H36O10

> <MOLECULAR_WEIGHT>
556.608

> <EXACT_MASS>
556.230847359

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.405127472359005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,4E)-4-formyl-3-{[(2R,3'R,4'S,5R)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'H-spiro[1,4-dioxolane-2,2'-naphthalene]-5-yl]methyl}hex-4-enoate

> <JCHEM_LOGP>
2.6373460546666676

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.387453026759458

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.781729314764359

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6481795098622056

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
146.45639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,4E)-4-formyl-3-[(2R,3'R,4'S,5R)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'H-spiro[1,4-dioxolane-2,2'-naphthalene]-5-ylmethyl]hex-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      15.327  -1.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.993  -0.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.659  -1.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.326  -0.480   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.326   1.060   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.659  -2.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.326  -3.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.992  -2.790   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.992  -1.250   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.658  -3.560   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.325  -2.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.993  -3.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.993  -5.100   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.239  -6.005   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.763  -7.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.223  -7.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.850  -8.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.944 -10.123   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.571 -11.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.666 -12.775   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.292 -14.182   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.387 -15.428   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.134 -12.614   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.229 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.508 -11.208   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.413  -9.962   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.786  -8.555   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.255  -8.394   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.350  -9.640   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.818  -9.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.192  -8.072   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.660  -7.911   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.097  -6.826   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.471  -5.419   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.939  -5.258   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.628  -6.987   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.692  -7.309   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.065  -5.902   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.970  -4.656   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.747  -6.005   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   37   40                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   18   27                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   28                                                       
CONECT   37   27   16   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
Methyl (3R,4E)-4-formyl-3-{[(2R,3'r,4's,5R)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'H-spiro[1,4-dioxolane-2,2'-naphthalene]-5-yl]methyl}hex-4-enoic acid	Generator

Chemical Formula

C₃₀H₃₆O₁₀

Average Mass

556.6080 Da

Monoisotopic Mass

556.23085 Da

IUPAC Name

methyl (3R,4E)-4-formyl-3-{[(2R,3'R,4'S,5R)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'H-spiro[1,4-dioxolane-2,2'-naphthalene]-5-yl]methyl}hex-4-enoate

Traditional Name

methyl (3R,4E)-4-formyl-3-[(2R,3'R,4'S,5R)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'H-spiro[1,4-dioxolane-2,2'-naphthalene]-5-ylmethyl]hex-4-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@H](C[C@@H]1OC[C@]2(CC3=CC(OC)=C(O)C=C3[C@@H]([C@@H]2CO)C2=CC=C(O)C(OC)=C2)O1)C(=C/C)\C=O

InChI Identifier

InChI=1S/C30H36O10/c1-5-17(14-31)19(10-27(35)38-4)11-28-39-16-30(40-28)13-20-9-26(37-3)24(34)12-21(20)29(22(30)15-32)18-6-7-23(33)25(8-18)36-2/h5-9,12,14,19,22,28-29,32-34H,10-11,13,15-16H2,1-4H3/b17-5-/t19-,22-,28+,29-,30-/m0/s1

InChI Key

IMJBKONVJSSZPF-QGCVJHOHSA-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
Ilex pubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Methoxyphenol
Tetralin
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Fatty acid methyl ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Alpha,beta-unsaturated aldehyde
Meta-dioxolane
Enal
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Ether
Organooxygen compound
Organic oxide
Carbonyl group
Primary alcohol
Aldehyde
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	2.64	ChemAxon
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	146.46 m³·mol⁻¹	ChemAxon
Polarizability	58.41 Å³	ChemAxon
Number of Rings	4	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

Not Available

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

163188076

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate (NP0228535)

MOL for NP0228535 (methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate)

3D MOL for NP0228535 (methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate)

3D SDF for NP0228535 (methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate)

3D-SDF for NP0228535 (methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate)

PDB for NP0228535 (methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate)

3D PDB for NP0228535 (methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate)

SMILES for NP0228535 (methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate)

INCHI for NP0228535 (methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate)

Structure for NP0228535 (methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate)

3D Structure for NP0228535 (methyl (3r,4e)-4-formyl-3-[(2r,3'r,4's,5r)-6'-hydroxy-4'-(4-hydroxy-3-methoxyphenyl)-3'-(hydroxymethyl)-7'-methoxy-3',4'-dihydro-1'h-spiro[1,4-dioxolane-2,2'-naphthalen]-5-ylmethyl]hex-4-enoate)