NP-MRD: Showing NP-Card for 1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione (NP0176972)

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Record Information

Version

2.0

Created at

2022-09-03 14:43:47 UTC

Updated at

2022-09-03 14:43:47 UTC

NP-MRD ID

NP0176972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione

Description

1',3,6',10'-Tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-5,6-dihydro-1H-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadecane]-2'(7'),3',5',9',11',13'(17')-hexaene-6,8'-dione belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on 1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-5,6-dihydro-1H-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadecane]-2'(7'),3',5',9',11',13'(17')-hexaene-6,8'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216432D          

 46 52  0  0  0  0            999 V2000
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   -0.9111    3.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309032216432D          

 46 52  0  0  0  0            999 V2000
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    0.4165    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.6336    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  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 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  1  0  0  0  0
 31 33  2  0  0  0  0
 25 33  1  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
 40 42  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 23 43  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0176972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C4=C3C(O)(CCC43NC(=O)C(=CC4=C(NC5=CC=CC=C45)C(C)(C)C=C)N=C3O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H33N3O7/c1-6-34(3,4)31-20(19-9-7-8-10-22(19)37-31)16-23-32(43)39-35(33(44)38-23)11-12-36(45)21-14-18(46-5)15-25(41)26(21)30(42)27-24(40)13-17(2)28(35)29(27)36/h6-10,13-16,37,40-41,45H,1,11-12H2,2-5H3,(H,38,44)(H,39,43)

> <INCHI_KEY>
OEOHUHONOQKCPA-UHFFFAOYSA-N

> <FORMULA>
C36H33N3O7

> <MOLECULAR_WEIGHT>
619.674

> <EXACT_MASS>
619.231850415

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
65.3108630936735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-5,6-dihydro-1H-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione

> <JCHEM_LOGP>
6.196011971333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.238308364550166

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.315121903724498

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3802245130277502

> <JCHEM_POLAR_SURFACE_AREA>
164.47

> <JCHEM_REFRACTIVITY>
174.1217000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-1H-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.948   3.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.441   3.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.411   4.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.267   3.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.555   5.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.381   5.345   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.701   6.851   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.367   7.621   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.047   9.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.418   9.603   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.562   8.573   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.242   7.066   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.777   6.591   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.151   5.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.921   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.461   3.850   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.231   5.184   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.771   5.184   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.541   6.517   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.541   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.311   5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.851   5.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.621   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.391   5.184   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.161   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.931   5.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.471   5.184   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.241   6.517   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.471   7.851   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.241   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.471   2.516   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.241   1.183   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.931   2.516   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.161   1.183   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.931  -0.151   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.621   1.183   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.851  -0.151   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.621  -1.485   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.311  -0.151   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.541   1.183   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001   1.183   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.311   2.516   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.851   2.516   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       4.771   2.516   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       3.231   2.516   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.461   1.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   42   44                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   43                                             
CONECT   24   23                                                            
CONECT   25   23   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   20   43                                                  
CONECT   43   42   36   23                                                  
CONECT   44   20   45                                                       
CONECT   45   44   16   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₃N₃O₇

Average Mass

619.6740 Da

Monoisotopic Mass

619.23185 Da

IUPAC Name

1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-5,6-dihydro-1H-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione

Traditional Name

1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-1H-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=C(O)C=C(C)C4=C3C(O)(CCC43NC(=O)C(=CC4=C(NC5=CC=CC=C45)C(C)(C)C=C)N=C3O)C2=C1

InChI Identifier

InChI=1S/C36H33N3O7/c1-6-34(3,4)31-20(19-9-7-8-10-22(19)37-31)16-23-32(43)39-35(33(44)38-23)11-12-36(45)21-14-18(46-5)15-25(41)26(21)30(42)27-24(40)13-17(2)28(35)29(27)36/h6-10,13-16,37,40-41,45H,1,11-12H2,2-5H3,(H,38,44)(H,39,43)

InChI Key

OEOHUHONOQKCPA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Anthracene
Tetralin
Alpha-amino acid or derivatives
Indole or derivatives
Indole
2,5-dioxopiperazine
Aryl ketone
Dioxopiperazine
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Substituted pyrrole
Piperazine
1,4-diazinane
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Pyrrole
Secondary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Azacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	6.2	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.47 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	174.12 m³·mol⁻¹	ChemAxon
Polarizability	65.31 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	No	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

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163087384

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione (NP0176972)

MOL for NP0176972 (1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione)

3D MOL for NP0176972 (1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione)

3D SDF for NP0176972 (1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione)

3D-SDF for NP0176972 (1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione)

PDB for NP0176972 (1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione)

3D PDB for NP0176972 (1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione)

SMILES for NP0176972 (1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione)

INCHI for NP0176972 (1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione)

Structure for NP0176972 (1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione)

3D Structure for NP0176972 (1',3,6',10'-tetrahydroxy-4'-methoxy-12'-methyl-5-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-1h-spiro[pyrazine-2,14'-tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecane]-2',4',6',9',11',13'(17')-hexaene-6,8'-dione)