NP-MRD: Showing NP-Card for (4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione (NP0250875)

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Record Information

Version

2.0

Created at

2022-09-07 13:51:42 UTC

Updated at

2022-09-07 13:51:42 UTC

NP-MRD ID

NP0250875

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione

Description

Dichrostachine K belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione is found in Dichrostachys cinerea. Based on a literature review very few articles have been published on Dichrostachine K.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215512D          

 45 50  0  0  1  0            999 V2000
    2.6456   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9503   -1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295   -3.7993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9728   -4.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072215512D          

 45 50  0  0  1  0            999 V2000
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    2.3408   -5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656   -4.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -4.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -3.5171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3010   -3.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -2.7047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9253   -2.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -2.0564    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
   -0.1636   -3.8424    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
   -2.2000   -1.3422    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
   -1.7296    0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    1.0536    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
    0.2859    0.1309    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
    1.6472    0.8414    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
    3.0860    0.8378    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
    4.4022   -1.4876    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  2  0  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  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 33 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)[C@]2([C@H](C[C@@]3(O)C(=C)C(=O)C[C@H]4C(C)(C)CCC[C@]34C)C(C)=CC[C@H]2C1=O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O9/c1-18-8-9-21-32(42)27(44-6)16-29(41)36(21,30-15-25(40)31-24(39)12-20(37)13-26(31)45-30)22(18)17-35(43)19(2)23(38)14-28-33(3,4)10-7-11-34(28,35)5/h8,12-13,15-16,21-22,28,37,39,43H,2,7,9-11,14,17H2,1,3-6H3/t21-,22+,28-,34-,35+,36-/m0/s1

> <INCHI_KEY>
YDNJPPNAMOXTDQ-HIKWZQKJSA-N

> <FORMULA>
C36H40O9

> <MOLECULAR_WEIGHT>
616.707

> <EXACT_MASS>
616.267232868

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
64.7190789390562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,5R,8aR)-5-{[(1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-decahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxy-6-methyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-dione

> <JCHEM_LOGP>
5.493389558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.191377833932528

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.588591061464993

> <JCHEM_PKA_STRONGEST_BASIC>
-3.406384792198903

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
169.64879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R,8aR)-5-{[(1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4H-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5H-naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       4.938  -2.362   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.747  -4.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.194  -4.586   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.374  -3.596   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.462  -6.102   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.282  -7.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.549  -8.609   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.996  -8.082   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.319  -9.942   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.370  -9.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.922  -9.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.655  -7.555   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.835  -6.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.429  -6.142   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.567  -5.049   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.727  -4.785   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.368  -3.839   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.030  -4.224   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.555  -5.689   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.305  -7.173   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.952  -6.009   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.982  -4.865   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.506  -3.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.537  -2.256   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.107  -2.505   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.061  -0.791   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.229   0.372   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.060   1.967   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.555  -0.471   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.476  -1.615   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.534   0.244   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.075   1.571   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.761   1.564   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.217  -2.777   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    6   14   15                                             
CONECT   14   13                                                            
CONECT   15   13    2   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   18   33                                             
CONECT   33   32   34   45                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   37   45                                                  
CONECT   45   44   33                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀O₉

Average Mass

616.7070 Da

Monoisotopic Mass

616.26723 Da

IUPAC Name

(4aS,5R,8aR)-5-{[(1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-decahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxy-6-methyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-dione

Traditional Name

(4aS,5R,8aR)-5-{[(1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4H-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5H-naphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)[C@]2([C@H](C[C@@]3(O)C(=C)C(=O)C[C@H]4C(C)(C)CCC[C@]34C)C(C)=CC[C@H]2C1=O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C36H40O9/c1-18-8-9-21-32(42)27(44-6)16-29(41)36(21,30-15-25(40)31-24(39)12-20(37)13-26(31)45-30)22(18)17-35(43)19(2)23(38)14-28-33(3,4)10-7-11-34(28,35)5/h8,12-13,15-16,21-22,28,37,39,43H,2,7,9-11,14,17H2,1,3-6H3/t21-,22+,28-,34-,35+,36-/m0/s1

InChI Key

YDNJPPNAMOXTDQ-HIKWZQKJSA-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
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Cyclic alcohol
Vinylogous ester
Tertiary alcohol
Vinylogous acid
Ketone
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
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	5.49	ChemAxon
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.65 m³·mol⁻¹	ChemAxon
Polarizability	64.72 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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METLIN ID

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PubChem Compound

44557218

PDB ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione (NP0250875)

MOL for NP0250875 ((4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D MOL for NP0250875 ((4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D SDF for NP0250875 ((4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D-SDF for NP0250875 ((4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

PDB for NP0250875 ((4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D PDB for NP0250875 ((4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

SMILES for NP0250875 ((4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

INCHI for NP0250875 ((4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

Structure for NP0250875 ((4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D Structure for NP0250875 ((4as,5r,8ar)-5-{[(1s,4as,8as)-1-hydroxy-5,5,8a-trimethyl-2-methylidene-3-oxo-tetrahydro-4h-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)