NP-MRD: Showing NP-Card for 2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol (NP0171739)

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Record Information

Version

2.0

Created at

2022-09-03 08:22:37 UTC

Updated at

2022-09-03 08:22:37 UTC

NP-MRD ID

NP0171739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol

Description

2-(Hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]Hexadeca-2(7),3,5,10(15),11,13-hexaen-12-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. 2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol is found in Upuna borneensis. 2-(Hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]Hexadeca-2(7),3,5,10(15),11,13-hexaen-12-yl]oxy}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


  Mrv1533004241505492D          

 45 51  0  0  0  0            999 V2000
   -3.6479   -2.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -1.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6866   -0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943    0.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3644   -1.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8423    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    1.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7391    4.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

 77 83  0  0  0  0  0  0  0  0999 V2000
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    6.2313   -0.4618    1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241505492D          

 45 51  0  0  0  0            999 V2000
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    1.6185    2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    3.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    3.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580    3.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    4.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420    2.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    1.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -1.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563    0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6494    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    1.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0080    0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2009    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    1.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0746    0.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684   -0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541   -1.3703    0.0000 O   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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  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  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 12 30  1  0  0  0  0
 23 30  1  0  0  0  0
 14 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
  7 32  1  0  0  0  0
 13 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=CC(O)=C3C4C(C(C(C5=CC=C(O)C=C5)C5=C(O)C=C(O)C=C45)C3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O11/c35-13-24-31(41)32(42)33(43)34(45-24)44-19-11-21-28(23(40)12-19)30-20-9-18(38)10-22(39)27(20)25(14-1-5-16(36)6-2-14)29(21)26(30)15-3-7-17(37)8-4-15/h1-12,24-26,29-43H,13H2

> <INCHI_KEY>
SYAOMSZLLBLTAU-UHFFFAOYSA-N

> <FORMULA>
C34H32O11

> <MOLECULAR_WEIGHT>
616.619

> <EXACT_MASS>
616.19446185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.30467406246286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.0460864586666654

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.611963301056878

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.130259060840848

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345701193

> <JCHEM_POLAR_SURFACE_AREA>
200.52999999999997

> <JCHEM_REFRACTIVITY>
160.0864

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      -6.809  -4.452   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.716  -3.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.108  -1.878   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.015  -0.794   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.407   0.695   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.283   1.831   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.798   1.247   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.479  -0.259   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.015  -0.737   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.680  -2.291   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.130   0.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.507  -0.398   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.572   1.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.791   2.988   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.331   2.963   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.021   4.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.174   5.626   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.864   7.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.402   7.093   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.113   8.519   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.249   5.807   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.558   4.430   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.509   2.109   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.750   2.174   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.599   3.063   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.981   1.292   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.496  -0.387   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.152  -1.932   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.017  -0.817   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.905   0.248   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.188   1.799   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.652   2.277   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.079   1.703   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.556   3.167   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.063   3.486   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.092   2.341   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.874   2.318   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.615   0.877   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.108   0.558   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.893   1.100   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.477   2.585   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.987   0.016   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -9.473   0.420   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.594  -1.474   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.688  -2.558   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   31                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   15   24   30                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   12   23                                                  
CONECT   31   14   11   32                                                  
CONECT   32   31    7                                                       
CONECT   33   13   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40    5   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₂O₁₁

Average Mass

616.6190 Da

Monoisotopic Mass

616.19446 Da

IUPAC Name

2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=C3C4C(C(C(C5=CC=C(O)C=C5)C5=C(O)C=C(O)C=C45)C3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H32O11/c35-13-24-31(41)32(42)33(43)34(45-24)44-19-11-21-28(23(40)12-19)30-20-9-18(38)10-22(39)27(20)25(14-1-5-16(36)6-2-14)29(21)26(30)15-3-7-17(37)8-4-15/h1-12,24-26,29-43H,13H2

InChI Key

SYAOMSZLLBLTAU-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
Upuna borneensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
1-aryltetralin lignan
Phenylnaphthalene
Dibenzocycloheptene
Fatty acyl glycoside
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tetralin
Indane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Benzenoid
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary 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	2.52	ALOGPS
logP	3.05	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	200.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	160.09 m³·mol⁻¹	ChemAxon
Polarizability	61.3 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

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-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol (NP0171739)

MOL for NP0171739 (2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0171739 (2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0171739 (2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0171739 (2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol)

PDB for NP0171739 (2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0171739 (2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0171739 (2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0171739 (2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol)

Structure for NP0171739 (2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0171739 (2-(hydroxymethyl)-6-{[4,6,14-trihydroxy-8,16-bis(4-hydroxyphenyl)tetracyclo[7.6.1.0²,⁷.0¹⁰,¹⁵]hexadeca-2,4,6,10,12,14-hexaen-12-yl]oxy}oxane-3,4,5-triol)