NP-MRD: Showing NP-Card for (1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid (NP0206638)

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Record Information

Version

2.0

Created at

2022-09-05 02:57:39 UTC

Updated at

2022-09-05 02:57:40 UTC

NP-MRD ID

NP0206638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid

Description

Dichrostachine E belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid is found in Dichrostachys cinerea. Based on a literature review very few articles have been published on Dichrostachine E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204572D          

 46 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052204572D          

 46 51  0  0  1  0            999 V2000
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    1.9532   -4.8870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7702   -5.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -5.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -6.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -6.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -5.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -4.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -3.4893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1041   -2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -2.7047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3590   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -2.2631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2971   -3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -3.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -3.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -1.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3590   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -1.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012    0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -0.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  6  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
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 34 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)[C@]2([C@H](C[C@H]3C(=C)[C@@H](O)C[C@@H]4[C@]3(C)CCC[C@@]4(C)C(O)=O)C(C)=CC[C@H]2C1=O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O10/c1-17-7-8-20-32(42)27(45-5)16-29(41)36(20,30-15-25(40)31-24(39)11-19(37)12-26(31)46-30)21(17)13-22-18(2)23(38)14-28-34(22,3)9-6-10-35(28,4)33(43)44/h7,11-12,15-16,20-23,28,37-39H,2,6,8-10,13-14H2,1,3-5H3,(H,43,44)/t20-,21+,22-,23-,28+,34+,35+,36-/m0/s1

> <INCHI_KEY>
IFXOMNGVRBQEDH-SYSMSXLOSA-N

> <FORMULA>
C36H40O10

> <MOLECULAR_WEIGHT>
632.706

> <EXACT_MASS>
632.262147488

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.54994585741079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aR,5R,7S,8aR)-5-{[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

> <JCHEM_LOGP>
5.124946756333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.590804745844411

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.305724948110343

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2471177308572714

> <JCHEM_POLAR_SURFACE_AREA>
167.65999999999997

> <JCHEM_REFRACTIVITY>
170.81419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,5R,7S,8aR)-5-{[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       5.979  -3.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.074  -4.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.104  -5.873   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.610  -5.553   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.628  -7.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.122  -7.658   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.646  -9.122   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.171  -9.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.700 -10.661   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.059 -11.384   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.394 -11.478   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.140  -9.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.109  -8.298   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.585  -6.834   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.091  -6.513   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.061  -5.369   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.567  -5.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.537  -3.904   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.030  -4.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.555  -5.689   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.716  -7.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.952  -6.009   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.982  -4.865   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.506  -3.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.537  -2.256   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.043  -2.576   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.061  -0.791   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.091   0.353   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.615   1.818   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.555  -0.471   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.476  -1.615   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.102  -0.209   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8    9   12                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    6   16   17                                             
CONECT   16   15                                                            
CONECT   17   15    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   19   34                                             
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   45                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   38   46                                                  
CONECT   46   45   34                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀O₁₀

Average Mass

632.7060 Da

Monoisotopic Mass

632.26215 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)[C@]2([C@H](C[C@H]3C(=C)[C@@H](O)C[C@@H]4[C@]3(C)CCC[C@@]4(C)C(O)=O)C(C)=CC[C@H]2C1=O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C36H40O10/c1-17-7-8-20-32(42)27(45-5)16-29(41)36(20,30-15-25(40)31-24(39)11-19(37)12-26(31)46-30)21(17)13-22-18(2)23(38)14-28-34(22,3)9-6-10-35(28,4)33(43)44/h7,11-12,15-16,20-23,28,37-39H,2,6,8-10,13-14H2,1,3-5H3,(H,43,44)/t20-,21+,22-,23-,28+,34+,35+,36-/m0/s1

InChI Key

IFXOMNGVRBQEDH-SYSMSXLOSA-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
Dichrostachys cinerea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Pyranone
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Ketone
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
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

24665301

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44557152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid (NP0206638)

MOL for NP0206638 ((1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D MOL for NP0206638 ((1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D SDF for NP0206638 ((1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D-SDF for NP0206638 ((1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

PDB for NP0206638 ((1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D PDB for NP0206638 ((1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

SMILES for NP0206638 ((1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

INCHI for NP0206638 ((1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

Structure for NP0206638 ((1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)

3D Structure for NP0206638 ((1r,4ar,5r,7s,8ar)-5-{[(1r,4ar,8as)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1h-naphthalen-1-yl]methyl}-7-hydroxy-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalene-1-carboxylic acid)