NP-MRD: Showing NP-Card for [6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0323935)

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Record Information

Version

2.0

Created at

2022-09-12 03:41:03 UTC

Updated at

2022-09-12 03:41:03 UTC

NP-MRD ID

NP0323935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Description

[6-({2-[(2-{3-[3-(Acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxo-4H-chromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. [6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate is found in Saussurea costus. [6-({2-[(2-{3-[3-(Acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxo-4H-chromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515322D          

 68 74  0  0  0  0            999 V2000
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M  END

     RDKit          3D

124130  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004191515322D          

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M  END
> <DATABASE_ID>
NP0323935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1C1=CC(CC1(C)C)OC(C)=O)C1=CC(=O)C2=C(O)C(O)=C(OC3OC(CO)C(O)C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H56O23/c1-16-31(50)36(55)38(57)42(61-16)68-41-40(67-43-39(58)37(56)33(52)29(66-43)15-60-17(2)47)34(53)28(14-46)65-44(41)64-27-12-26-30(35(54)32(27)51)23(49)11-25(63-26)19-7-8-24(59-6)21(9-19)22-10-20(62-18(3)48)13-45(22,4)5/h7-12,16,20,28-29,31,33-34,36-44,46,50-58H,13-15H2,1-6H3

> <INCHI_KEY>
PBHBQGSNOJXIOU-UHFFFAOYSA-N

> <FORMULA>
C45H56O23

> <MOLECULAR_WEIGHT>
964.92

> <EXACT_MASS>
964.321238063

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
97.68932571596022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxo-4H-chromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-0.5717311500000015

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.79629125913251

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.544031986015651

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850439421614

> <JCHEM_POLAR_SURFACE_AREA>
345.81000000000006

> <JCHEM_REFRACTIVITY>
226.08720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.408  -2.936   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.438  -1.792   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.668  -0.458   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.162  -0.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.659  -0.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.671   0.681   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.970  -1.953   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.875  -0.707   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.249   0.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.407  -0.868   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.242  -8.946   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.667  -3.080   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                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    6   21   68                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   67                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   66                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   54                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   54                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   52                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   42   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   40   53                                                  
CONECT   53   52                                                            
CONECT   54   38   31   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   64                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   56   65                                                  
CONECT   65   64                                                            
CONECT   66   29   67                                                       
CONECT   67   66   24   68                                                  
CONECT   68   67   20                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

View in JSmol

Synonyms

Value	Source
[6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxo-4H-chromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₅H₅₆O₂₃

Average Mass

964.9200 Da

Monoisotopic Mass

964.32124 Da

IUPAC Name

[6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxo-4H-chromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1C1=CC(CC1(C)C)OC(C)=O)C1=CC(=O)C2=C(O)C(O)=C(OC3OC(CO)C(O)C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C45H56O23/c1-16-31(50)36(55)38(57)42(61-16)68-41-40(67-43-39(58)37(56)33(52)29(66-43)15-60-17(2)47)34(53)28(14-46)65-44(41)64-27-12-26-30(35(54)32(27)51)23(49)11-25(63-26)19-7-8-24(59-6)21(9-19)22-10-20(62-18(3)48)13-45(22,4)5/h7-12,16,20,28-29,31,33-34,36-44,46,50-58H,13-15H2,1-6H3

InChI Key

PBHBQGSNOJXIOU-UHFFFAOYSA-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
Saussurea costus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Guaianes

Alternative Parents

Substituents

Guaiane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	1.3	ALOGPS
logP	-0.57	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	345.81 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	226.09 m³·mol⁻¹	ChemAxon
Polarizability	97.69 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0323935)

MOL for NP0323935 ([6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0323935 ([6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0323935 ([6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0323935 ([6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

PDB for NP0323935 ([6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0323935 ([6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

SMILES for NP0323935 ([6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

INCHI for NP0323935 ([6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

Structure for NP0323935 ([6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0323935 ([6-({2-[(2-{3-[3-(acetyloxy)-5,5-dimethylcyclopent-1-en-1-yl]-4-methoxyphenyl}-5,6-dihydroxy-4-oxochromen-7-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl acetate)