NP-MRD: Showing NP-Card for (2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol (NP0196570)

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Record Information

Version

2.0

Created at

2022-09-04 14:40:48 UTC

Updated at

2022-09-04 14:40:48 UTC

NP-MRD ID

NP0196570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol

Description

(2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]Pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,13,15,23-tetrol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol is found in Vatica pauciflora. Based on a literature review very few articles have been published on (2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]Pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,13,15,23-tetrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216402D          

 62 71  0  0  1  0            999 V2000
    8.5748   -1.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1269    0.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4910    2.1500    0.0000 C   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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  5  6  1  1  0  0  0
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  9 10  1  0  0  0  0
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  7 13  1  0  0  0  0
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M  END

     RDKit          3D

104113  0  0  0  0  0  0  0  0999 V2000
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 62104  1  0
M  END


  Mrv1652309042216402D          

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M  END
> <DATABASE_ID>
NP0196570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3[C@H]([C@H]4[C@@H]([C@@H](C5=CC=C(O)C=C5)C5=C(O)C=C(O)C=C5[C@@H]5[C@H](OC6=C5C4=CC(O)=C6)C4=CC=C(O)C=C4)C3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H42O14/c49-19-35-44(57)45(58)46(59)48(62-35)60-28-17-31-39(33(56)18-28)37(21-3-9-24(51)10-4-21)41-30-14-27(54)16-34-40(30)43(47(61-34)22-5-11-25(52)12-6-22)29-13-26(53)15-32(55)38(29)36(42(31)41)20-1-7-23(50)8-2-20/h1-18,35-37,41-59H,19H2/t35-,36+,37-,41+,42-,43+,44-,45+,46-,47-,48-/m1/s1

> <INCHI_KEY>
BSNDXZQSVIPQKG-FSWJRTEZSA-N

> <FORMULA>
C48H42O14

> <MOLECULAR_WEIGHT>
842.85

> <EXACT_MASS>
842.257456032

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
87.76909081956622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0^{2,10}.0^{4,9}.0^{12,17}.0^{21,25}]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol

> <JCHEM_LOGP>
5.604190042333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.252730538665803

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.851726215457557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540570079643027

> <JCHEM_POLAR_SURFACE_AREA>
250.21999999999994

> <JCHEM_REFRACTIVITY>
222.67039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0^{2,10}.0^{4,9}.0^{12,17}.0^{21,25}]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      16.006  -1.944   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.565  -1.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.315   0.118   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.874   0.661   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.623   2.181   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.182   2.723   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.991   1.747   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.242   0.227   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.051  -0.749   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.301  -2.269   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.610  -0.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.359   1.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.550   2.289   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.837   1.544   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.352   3.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.516   4.013   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.226   5.526   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.391   6.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.846   6.028   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.011   7.036   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.136   4.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.971   3.508   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.975   3.696   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.286   5.205   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.526   6.118   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.135   6.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.673   5.743   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.523   6.766   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.363   4.234   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.514   3.211   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.823   1.835   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.308   0.373   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.068  -0.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.239  -2.070   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.649  -2.688   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.820  -4.219   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.890  -1.775   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.685  -0.317   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.146   0.168   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.242  -0.914   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.011  -2.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.214  -3.399   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.982  -4.921   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.548  -5.482   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.317  -7.005   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.345  -4.520   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.577  -2.998   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.183   0.357   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.283   1.825   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.630   3.065   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.160   2.895   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.073   4.135   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.456   5.545   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.369   6.786   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.925   5.716   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.012   4.476   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.814   3.157   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      13.563   4.677   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      15.255   2.614   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.446   3.591   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      15.505   1.095   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      16.947   0.552   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   40                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15   39                                                  
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   23   31                                                  
CONECT   31   30   32   49                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32   39                                                  
CONECT   39   38   14   40                                                  
CONECT   40   39   11   41                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   41                                                       
CONECT   48   33   49                                                       
CONECT   49   48   31   50                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   50                                                       
CONECT   57    5   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    3   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₄₂O₁₄

Average Mass

842.8500 Da

Monoisotopic Mass

842.25746 Da

IUPAC Name

(2R,3R,10S,11S,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0^{2,10}.0^{4,9}.0^{12,17}.0^{21,25}]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=C3[C@H]([C@H]4[C@@H]([C@@H](C5=CC=C(O)C=C5)C5=C(O)C=C(O)C=C5[C@@H]5[C@H](OC6=C5C4=CC(O)=C6)C4=CC=C(O)C=C4)C3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C48H42O14/c49-19-35-44(57)45(58)46(59)48(62-35)60-28-17-31-39(33(56)18-28)37(21-3-9-24(51)10-4-21)41-30-14-27(54)16-34-40(30)43(47(61-34)22-5-11-25(52)12-6-22)29-13-26(53)15-32(55)38(29)36(42(31)41)20-1-7-23(50)8-2-20/h1-18,35-37,41-59H,19H2/t35-,36+,37-,41+,42-,43+,44-,45+,46-,47-,48-/m1/s1

InChI Key

BSNDXZQSVIPQKG-FSWJRTEZSA-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
Vatica pauciflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
4-prenylated 2-arybenzofuran
Linear 1,7-diphenylheptane skeleton
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Coumaran
Indane
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.6	ChemAxon
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	250.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	222.67 m³·mol⁻¹	ChemAxon
Polarizability	87.77 Å³	ChemAxon
Number of Rings	10	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

10286769

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21674277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol (NP0196570)

MOL for NP0196570 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol)

3D MOL for NP0196570 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol)

3D SDF for NP0196570 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol)

3D-SDF for NP0196570 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol)

PDB for NP0196570 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol)

3D PDB for NP0196570 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol)

SMILES for NP0196570 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol)

INCHI for NP0196570 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol)

Structure for NP0196570 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol)

3D Structure for NP0196570 ((2r,3r,10s,11s,18s,19s)-3,11,19-tris(4-hydroxyphenyl)-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-20-oxahexacyclo[16.6.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷.0²¹,²⁵]pentacosa-1(24),4,6,8,12,14,16,21(25),22-nonaene-5,13,15,23-tetrol)