NP-MRD: Showing NP-Card for (4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione (NP0151636)

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Record Information

Version

2.0

Created at

2022-09-02 07:58:55 UTC

Updated at

2022-09-02 07:58:55 UTC

NP-MRD ID

NP0151636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Dichrostachine M belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-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 M.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209582D          

 45 50  0  0  1  0            999 V2000
    3.2029   -1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -3.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770   -2.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081   -4.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9532   -4.8870    0.0000 C   0  0  0  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
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  1  2  2  0  0  0  0
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 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 32 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022209582D          

 45 50  0  0  1  0            999 V2000
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    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
    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
    5.0013   -1.2375    0.0000 C   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  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 32 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0151636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C=C(OC2=C1)[C@]12[C@H](C[C@H]3C(=C)C(=O)C[C@H]4C(C)(C)CCC[C@]34C)C(C)=CC[C@H]1C(=O)C(OC)=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O8/c1-19-9-10-22-34(42)29(44-7)18-31(41)37(22,32-17-27(40)33-26(39)13-21(43-6)14-28(33)45-32)23(19)15-24-20(2)25(38)16-30-35(3,4)11-8-12-36(24,30)5/h9,13-14,17-18,22-24,30,39H,2,8,10-12,15-16H2,1,3-7H3/t22-,23+,24-,30-,36+,37-/m0/s1

> <INCHI_KEY>
NWFRZQVUFDCHQD-CTGSLWKSSA-N

> <FORMULA>
C37H42O8

> <MOLECULAR_WEIGHT>
614.735

> <EXACT_MASS>
614.287968312

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.7836359573148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
6.642675919

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.510918535818135

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.37676563829826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.399736272878532

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
172.75699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-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  C   UNK     0       2.140  -9.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.109  -8.298   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.585  -6.834   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.091  -6.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.061  -5.369   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  C   UNK     0       2.537  -3.904   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.030  -4.224   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.555  -5.689   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.716  -7.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.952  -6.009   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.982  -4.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.506  -3.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.537  -2.256   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.043  -2.576   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.061  -0.791   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.091   0.353   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.615   1.818   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.555  -0.471   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.476  -1.615   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.102  -0.209   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+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                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   17   32                                             
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44                                                       
CONECT   44   43   36   45                                                  
CONECT   45   44   32                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₈

Average Mass

614.7350 Da

Monoisotopic Mass

614.28797 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C=C(OC2=C1)[C@]12[C@H](C[C@H]3C(=C)C(=O)C[C@H]4C(C)(C)CCC[C@]34C)C(C)=CC[C@H]1C(=O)C(OC)=CC2=O

InChI Identifier

InChI=1S/C37H42O8/c1-19-9-10-22-34(42)29(44-7)18-31(41)37(22,32-17-27(40)33-26(39)13-21(43-6)14-28(33)45-32)23(19)15-24-20(2)25(38)16-30-35(3,4)11-8-12-36(24,30)5/h9,13-14,17-18,22-24,30,39H,2,8,10-12,15-16H2,1,3-7H3/t22-,23+,24-,30-,36+,37-/m0/s1

InChI Key

NWFRZQVUFDCHQD-CTGSLWKSSA-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
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Cyclohexenone
Phenol
Pyranone
Benzenoid
Pyran
Vinylogous acid
Vinylogous ester
Heteroaromatic compound
Ketone
Cyclic ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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	5.48	ALOGPS
logS	-6.2	ALOGPS

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

24665920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44557283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione (NP0151636)

MOL for NP0151636 ((4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D MOL for NP0151636 ((4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D SDF for NP0151636 ((4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D-SDF for NP0151636 ((4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

PDB for NP0151636 ((4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D PDB for NP0151636 ((4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

SMILES for NP0151636 ((4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

INCHI for NP0151636 ((4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

Structure for NP0151636 ((4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)

3D Structure for NP0151636 ((4as,5r,8ar)-5-{[(1r,4as,8as)-5,5,8a-trimethyl-2-methylidene-3-oxo-hexahydronaphthalen-1-yl]methyl}-4a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5h-naphthalene-1,4-dione)