NP-MRD: Showing NP-Card for 3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one (NP0327222)

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Record Information

Version

2.0

Created at

2022-09-12 09:35:42 UTC

Updated at

2022-09-12 09:35:42 UTC

NP-MRD ID

NP0327222

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one

Description

AC1MTP2Q belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. 3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one is found in Veratrum album and Veratrum viride. AC1MTP2Q is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514132D          

 42 48  0  0  0  0            999 V2000
    8.5708   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7724    0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 41  1  0  0  0  0
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 41 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004191514132D          

 42 48  0  0  0  0            999 V2000
    8.5708   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1756    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3948   -0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062   -0.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581   -1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -1.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    1.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6817    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9170    0.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    1.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1508    2.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    1.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    3.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901    3.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    1.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
  9 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327222

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2NCC(C)CC2OC11CCC2C3CC=C4CC(CCC4(C)C3C(=O)C2=C1C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3

> <INCHI_KEY>
HYDDDNUKNMMWBD-UHFFFAOYSA-N

> <FORMULA>
C33H49NO8

> <MOLECULAR_WEIGHT>
587.754

> <EXACT_MASS>
587.345817542

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.3262468827959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',3,6,15'-tetramethyl-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadecane]-7',15'-dien-17'-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.6143147853333315

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.20031100954078

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212617365239819

> <JCHEM_PKA_STRONGEST_BASIC>
9.931726708002861

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
155.3015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',3,6,15'-tetramethyl-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadecane]-7',15'-dien-17'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      15.999  -0.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.509   0.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.099   1.867   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      12.609   2.255   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.528   1.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.937  -0.327   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.427  -0.715   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.651  -1.175   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.448  -0.214   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.060  -1.704   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.575  -2.113   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.479  -1.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.941  -1.124   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.981  -2.328   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.458  -2.097   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.896  -0.664   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.373  -0.434   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.189   1.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.772   2.204   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.294   1.974   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.856   0.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.817   1.744   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.379   0.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.569   1.288   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.477   2.825   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.866   0.458   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.351   0.867   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.739   2.357   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.712   1.230   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.274   2.664   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.797   2.894   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.359   4.328   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.881   4.558   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.842   3.354   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.398   5.531   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.960   6.965   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.875   5.301   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.915   6.505   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.313   3.868   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.209   3.637   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.989   1.228   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.580   2.712   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   27   41                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   13   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   12   27                                                  
CONECT   27   26    9   28                                                  
CONECT   28   27                                                            
CONECT   29   18   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41    9    5   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₉NO₈

Average Mass

587.7540 Da

Monoisotopic Mass

587.34582 Da

IUPAC Name

2',3,6,15'-tetramethyl-5'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadecane]-7',15'-dien-17'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2NCC(C)CC2OC11CCC2C3CC=C4CC(CCC4(C)C3C(=O)C2=C1C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3

InChI Key

HYDDDNUKNMMWBD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Veratrum album	LOTUS Database	35616633
Veratrum viride	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Diterpene glycoside
Jerveratrum-type alkaloid
Diterpenoid
Steroidal alkaloid
Azasteroid
Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Alkaloid or derivatives
Monosaccharide
Oxane
Piperidine
Oxolane
Ketone
Secondary alcohol
Dialkyl ether
Secondary aliphatic amine
Acetal
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Hydrocarbon derivative
Organic oxide
Aldehyde
Amine
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.82	ALOGPS
logP	1.61	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	9.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	137.71 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	155.3 m³·mol⁻¹	ChemAxon
Polarizability	66.33 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3605588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one (NP0327222)

MOL for NP0327222 (3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one)

3D MOL for NP0327222 (3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one)

3D SDF for NP0327222 (3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one)

3D-SDF for NP0327222 (3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one)

PDB for NP0327222 (3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one)

3D PDB for NP0327222 (3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one)

SMILES for NP0327222 (3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one)

INCHI for NP0327222 (3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one)

Structure for NP0327222 (3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one)

3D Structure for NP0327222 (3',6',10,11b-tetramethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,3'a,4,4',5',6,6',6a,6b,7,7',7'a,8,11a-hexadecahydro-3'h-spiro[cyclohexa[a]fluorene-9,2'-furo[3,2-b]pyridin]-11-one)