NP-MRD: Showing NP-Card for (2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol (NP0259137)

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Record Information

Version

2.0

Created at

2022-09-08 00:54:00 UTC

Updated at

2022-09-08 00:54:00 UTC

NP-MRD ID

NP0259137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol

Description

Paucifloroside C belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on Paucifloroside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202542D          

 62 71  0  0  1  0            999 V2000
    8.5748    1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649    2.0989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3929    1.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    2.3313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9829    2.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524   -0.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903   -0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440    1.3149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2201    2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    3.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483    4.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    0.7352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9740    0.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    3.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.1578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3466   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -2.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -2.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -2.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -2.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -0.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1517   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -2.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6465   -1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573   -0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8892    3.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2513    3.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6612    3.4361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7954    4.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    2.9129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0711    3.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  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  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 40 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 12  1  6  0  0  0
 22 47  1  0  0  0  0
 30 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 49 55  1  0  0  0  0
 48 56  1  0  0  0  0
 28 56  1  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  6  0  0  0
 57 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
  3 61  1  0  0  0  0
 61 62  1  1  0  0  0
M  END

     RDKit          3D

104113  0  0  0  0  0  0  0  0999 V2000
    8.8731    1.8617    1.4605 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823    0.8153    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    1.2727    0.5496 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9485    0.1942    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    0.7215   -0.2185 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7090   -0.1331   -0.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -0.9852   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -2.1184   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -3.0903   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -4.2036   -2.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191   -2.9903   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -1.9437    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5089   -0.9754    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    0.1484    1.1988 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3773    1.4332    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    1.7661   -0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    2.9990   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    3.9085   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4044    3.6182    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    2.3898    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -0.1254    1.3894 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.8193   -2.0334   -1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9456   -2.6905    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651   -3.5580    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -1.7726    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -2.1956    1.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3924    2.6928   -2.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
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 61103  1  6
 62104  1  0
M  END


  Mrv1652309082202542D          

 62 71  0  0  1  0            999 V2000
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 47 12  1  6  0  0  0
 22 47  1  0  0  0  0
 30 48  1  0  0  0  0
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 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
  3 61  1  0  0  0  0
 61 62  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0259137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@H](OC2=CC(O)=CC3=C2[C@H]([C@@H]2[C@H]3C(C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H]3C(OC4=C3C2=CC(O)=C4)C2=CC=C(O)C=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)61-34-18-28(55)14-30-39(34)37(21-3-9-24(51)10-4-21)42-31-15-27(54)17-33-40(31)43(47(60-33)22-5-11-25(52)12-6-22)29-13-26(53)16-32(56)38(29)36(41(30)42)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-/m0/s1

> <INCHI_KEY>
GXFQSZARSVJDKW-NWILFHFSSA-N

> <FORMULA>
C48H42O14

> <MOLECULAR_WEIGHT>
842.85

> <EXACT_MASS>
842.257456032

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
83.7836155581189

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,10S,18R)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2R,3R,4S,5R,6S)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol

> <JCHEM_LOGP>
5.604190042333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.244224215287485

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.84479142319437

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954065642956663

> <JCHEM_POLAR_SURFACE_AREA>
250.21999999999994

> <JCHEM_REFRACTIVITY>
222.6704

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,10S,18R)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2R,3R,4S,5R,6S)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0      16.006   3.484   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.565   2.941   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.374   3.918   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.933   3.375   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.743   4.352   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.301   3.809   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.051   2.289   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.242   1.313   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.991  -0.207   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.182  -1.183   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.550  -0.749   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.359   0.227   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.610   1.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.242   2.454   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.011   3.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.577   4.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.345   6.060   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.548   7.022   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.317   8.545   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.982   6.461   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.214   4.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.146   1.372   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.685   1.857   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.890   3.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.649   4.228   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.820   5.759   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.239   3.610   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.068   2.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.308   1.167   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.823  -0.295   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.514  -1.671   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.363  -2.694   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.673  -4.203   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.523  -5.226   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.135  -4.688   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.286  -3.665   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.526  -4.578   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.975  -2.156   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.352  -1.466   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.516  -2.473   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.971  -1.968   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.136  -2.976   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.846  -4.488   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.011  -5.496   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.391  -4.993   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.226  -3.986   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.837  -0.004   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.283  -0.285   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.630  -1.525   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.012  -2.936   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.925  -4.176   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.456  -4.005   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.369  -5.246   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.073  -2.595   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.160  -1.355   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.183   1.183   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.993   5.871   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.802   6.848   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.434   6.414   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      12.685   7.934   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      13.625   5.437   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.066   5.980   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                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22   14   23   47                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   56                                                  
CONECT   29   28   23   30                                                  
CONECT   30   29   31   48                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31   39                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
CONECT   47   39   12   22                                                  
CONECT   48   30   49   56                                                  
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   49                                                       
CONECT   56   48   28                                                       
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

(2S,3R,10S,18R)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2R,3R,4S,5R,6S)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@H](OC2=CC(O)=CC3=C2[C@H]([C@@H]2[C@H]3C(C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3[C@H]3C(OC4=C3C2=CC(O)=C4)C2=CC=C(O)C=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)61-34-18-28(55)14-30-39(34)37(21-3-9-24(51)10-4-21)42-31-15-27(54)17-33-40(31)43(47(60-33)22-5-11-25(52)12-6-22)29-13-26(53)16-32(56)38(29)36(41(30)42)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-/m0/s1

InChI Key

GXFQSZARSVJDKW-NWILFHFSSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Indane
Coumaran
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Polyol
Oxacycle
Acetal
Ether
Organoheterocyclic compound
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	5.6	ChemAxon
pKa (Strongest Acidic)	8.84	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	83.78 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

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

101253015

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol (NP0259137)

MOL for NP0259137 ((2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol)

3D MOL for NP0259137 ((2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol)

3D SDF for NP0259137 ((2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol)

3D-SDF for NP0259137 ((2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol)

PDB for NP0259137 ((2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol)

3D PDB for NP0259137 ((2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol)

SMILES for NP0259137 ((2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol)

INCHI for NP0259137 ((2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol)

Structure for NP0259137 ((2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol)

3D Structure for NP0259137 ((2s,3r,10s,18r)-3,11,19-tris(4-hydroxyphenyl)-5-{[(2r,3r,4s,5r,6s)-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(9),5,7,12,14,16,21(25),22-nonaene-7,13,15,23-tetrol)