NP-MRD: Showing NP-Card for 2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0148584)

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Record Information

Version

2.0

Created at

2022-09-02 04:21:04 UTC

Updated at

2022-09-02 04:21:04 UTC

NP-MRD ID

NP0148584

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-(2-{8-[(4,5-Dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-hexadecahydro-1H-spiro[chrysene-2,3'-oxane]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is found in Impatiens balsamina. 2-(2-{8-[(4,5-Dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-hexadecahydro-1H-spiro[chrysene-2,3'-oxane]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121514402D          

 66 73  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
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 16 66  1  0  0  0  0
M  END

     RDKit          3D

146153  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 04121514402D          

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> <DATABASE_ID>
NP0148584

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O19/c1-22(18-60-40-36(57)34(55)32(53)26(16-48)63-40)25-8-13-47(21-62-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(44(3,20-50)28(43)9-12-46(29,45)5)65-42-38(31(52)24(51)19-61-42)66-41-37(58)35(56)33(54)27(17-49)64-41/h22-42,48-59H,6-21H2,1-5H3

> <INCHI_KEY>
LPGHFNMZTJBKKG-UHFFFAOYSA-N

> <FORMULA>
C47H80O19

> <MOLECULAR_WEIGHT>
949.138

> <EXACT_MASS>
948.529380356

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
101.12384883844632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-hexadecahydro-1H-spiro[chrysene-2,3'-oxane]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.3642374276666667

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.336149454690908

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.861474261597118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877458906397

> <JCHEM_POLAR_SURFACE_AREA>
307.37

> <JCHEM_REFRACTIVITY>
229.21540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1H-spiro[chrysene-2,3'-oxane]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      15.072  -1.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.485   0.363   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.425   1.584   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.951   1.380   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.890   2.600   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      17.303   4.024   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      18.243   5.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.656   6.668   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.595   7.888   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      19.769   5.041   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.709   6.261   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      20.356   3.617   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.883   3.414   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.417   2.397   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.004   0.973   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.959   0.567   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.019  -0.654   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.493  -0.450   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.906   0.973   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.319   2.397   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.792   2.600   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.853   1.380   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.265   2.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.440  -0.044   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.500  -1.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.974  -1.060   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.387   0.363   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.860   0.567   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.447  -0.857   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.921  -0.654   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.394  -0.450   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.193   0.973   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.719   1.177   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.659  -0.044   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.072  -1.467   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.011  -2.688   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.538  -2.484   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.477  -3.704   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.125  -1.060   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.651  -0.857   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.185   0.160   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.772   1.584   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.299   1.787   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.238   0.567   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.765   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.704  -0.450   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.117  -1.874   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.352   2.194   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.878   2.397   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.413   3.414   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.000   4.838   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.886   3.211   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.947   4.431   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.747   2.194   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.212   3.662   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.618   2.907   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.683   4.446   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.273   1.990   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.212   3.211   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.739   3.007   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.326   1.584   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.369   3.123   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.966  -0.247   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       9.553  -1.671   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      10.845   2.194   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.372   1.990   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    2   17   66                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   63   65                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   61                                             
CONECT   23   22                                                            
CONECT   24   22   25   63                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   61                                                  
CONECT   28   27   29   30   58                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   54                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54   32   55   56   58                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
CONECT   58   54   28   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   22   27   62                                             
CONECT   62   61                                                            
CONECT   63   24   19   64                                                  
CONECT   64   63                                                            
CONECT   65   19   66                                                       
CONECT   66   65   16                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₈₀O₁₉

Average Mass

949.1380 Da

Monoisotopic Mass

948.52938 Da

IUPAC Name

2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-hexadecahydro-1H-spiro[chrysene-2,3'-oxane]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1H-spiro[chrysene-2,3'-oxane]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(COC1OC(CO)C(O)C(O)C1O)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC34C)C2O)CO1

InChI Identifier

InChI=1S/C47H80O19/c1-22(18-60-40-36(57)34(55)32(53)26(16-48)63-40)25-8-13-47(21-62-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(44(3,20-50)28(43)9-12-46(29,45)5)65-42-38(31(52)24(51)19-61-42)66-41-37(58)35(56)33(54)27(17-49)64-41/h22-42,48-59H,6-21H2,1-5H3

InChI Key

LPGHFNMZTJBKKG-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
Impatiens balsamina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Ether
Acetal
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
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	-0.23	ALOGPS
logP	-1.4	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	307.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	229.22 m³·mol⁻¹	ChemAxon
Polarizability	101.12 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0148584)

MOL for NP0148584 (2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0148584 (2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0148584 (2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0148584 (2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0148584 (2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0148584 (2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0148584 (2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0148584 (2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0148584 (2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0148584 (2-(2-{8-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-dodecahydro-1h-spiro[chrysene-2,3'-oxan]-6'-yl}propoxy)-6-(hydroxymethyl)oxane-3,4,5-triol)