NP-MRD: Showing NP-Card for Hopeafuran (NP0025722)

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Record Information

Version

1.0

Created at

2021-06-19 17:46:22 UTC

Updated at

2021-06-29 23:50:50 UTC

NP-MRD ID

NP0025722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hopeafuran

Provided By

JEOL Database JEOL Logo

Description

(8S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Hopeafuran is found in Hopea reticulata, Hopea utilis and Shorea robusta . It was first documented in 2001 (Tanaka, T., et al.). Based on a literature review very few articles have been published on (8S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119463D          

 53 58  0  0  0  0            999 V2000
   -2.0805   -2.9178    3.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -2.2158    2.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -2.7246    1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360   -3.5578    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -3.9220    1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642   -4.7239    1.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136   -3.4771   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -2.6761   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702   -2.1321   -1.7866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -1.4300   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4936    1.3526   -6.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 37  1  0  0  0  0
M  END

     RDKit          3D

 53 58  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119463D          

 53 58  0  0  0  0            999 V2000
   -2.0805   -2.9178    3.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -2.2158    2.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9926   -3.7433   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    1.0936   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    2.2777   -4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.8241   -7.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -1.1192   -6.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -2.3152   -4.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -1.4979   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778   -1.0041   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881   -0.0603    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995    0.1780    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -0.5923    3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -0.5414    3.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1888    3.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    3.8818    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.2010    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.5036    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  2  0  0  0  0
 19  3  2  0  0  0  0
 29 30  2  0  0  0  0
  3  2  1  0  0  0  0
 30 31  1  0  0  0  0
  3  4  1  0  0  0  0
 31 32  2  0  0  0  0
 19  8  1  0  0  0  0
 32 34  1  0  0  0  0
  8  9  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 28 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 18 20  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  2  0  0  0  0
 13 14  2  0  0  0  0
 27 20  2  0  0  0  0
 14 16  1  0  0  0  0
  2 28  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 14 15  1  0  0  0  0
  5  7  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  2  0  0  0  0
 32 33  1  0  0  0  0
  7  8  2  0  0  0  0
 25 26  1  0  0  0  0
 22 24  1  0  0  0  0
  5  6  1  0  0  0  0
 28 48  1  0  0  0  0
  4 36  1  0  0  0  0
  7 38  1  0  0  0  0
 21 44  1  0  0  0  0
 24 46  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 34 52  1  0  0  0  0
 35 53  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 15 41  1  0  0  0  0
 23 45  1  0  0  0  0
 33 51  1  0  0  0  0
 26 47  1  0  0  0  0
  6 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C2C3=C(C([H])=C(O[H])C([H])=C3O1)C(=O)[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C2C([H])=C(O[H])C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H18O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,29-33H/t23-/m0/s1

> <INCHI_KEY>
HMIFNEKPRFKIQX-QHCPKHFHSA-N

> <FORMULA>
C28H18O7

> <MOLECULAR_WEIGHT>
466.445

> <EXACT_MASS>
466.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
47.66070266415304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.924526229333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.425870009912135

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.877711181715101

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8846520679586427

> <JCHEM_POLAR_SURFACE_AREA>
131.36

> <JCHEM_REFRACTIVITY>
128.6897

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 58  0  0  0  0  0  0  0  0999 V2000
   -2.0805   -2.9178    3.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -2.2158    2.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -2.7246    1.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5615   -0.7117   -2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3421   -1.3101   -4.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8905   -2.3119    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682   -1.1500   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178   -1.1601   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -0.7607   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5202   -0.7423   -1.5492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.3696    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -0.3917    1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -0.0079    2.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -0.7904    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3840   -0.8047    2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    0.2937    2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.2544    3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    1.2379    3.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    2.2856    2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    3.2233    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    2.3745    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    1.3896    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -3.8868    3.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -4.9774    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -3.7433   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    1.0936   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    2.2777   -4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.8241   -7.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -1.1192   -6.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -2.3152   -4.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -1.4979   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778   -1.0041   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881   -0.0603    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995    0.1780    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -0.5923    3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -0.5414    3.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1888    3.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    3.8818    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.2010    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.5036    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 24 25  2  0
 25 27  1  0
 27 28  1  0
  2  1  2  0
 19  3  2  0
 29 30  2  0
  3  2  1  0
 30 31  1  0
  3  4  1  0
 31 32  2  0
 19  8  1  0
 32 34  1  0
  8  9  1  0
 34 35  2  0
 35 29  1  0
 28 29  1  0
  9 10  1  0
 10 18  2  0
 11 12  2  0
 18 20  1  0
 12 13  1  0
  4  5  2  0
 13 14  2  0
 27 20  2  0
 14 16  1  0
  2 28  1  0
 16 17  2  0
 17 11  1  0
 10 11  1  0
 20 21  1  0
 14 15  1  0
  5  7  1  0
 22 23  1  0
 21 22  2  0
 32 33  1  0
  7  8  2  0
 25 26  1  0
 22 24  1  0
  5  6  1  0
 28 48  1  0
  4 36  1  0
  7 38  1  0
 21 44  1  0
 24 46  1  0
 30 49  1  0
 31 50  1  0
 34 52  1  0
 35 53  1  0
 12 39  1  0
 13 40  1  0
 16 42  1  0
 17 43  1  0
 15 41  1  0
 23 45  1  0
 33 51  1  0
 26 47  1  0
  6 37  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.080  -2.918   3.573  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.804  -2.216   2.600  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.816  -2.725   1.630  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.236  -3.558   2.043  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.224  -3.922   1.132  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.264  -4.724   1.509  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.214  -3.477  -0.192  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.136  -2.676  -0.560  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.070  -2.132  -1.787  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.246  -1.430  -1.736  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.562  -0.712  -2.967  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.080   0.591  -2.926  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.392   1.269  -4.106  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.176   0.653  -5.332  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.494   1.353  -6.458  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.650  -0.632  -5.401  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.342  -1.310  -4.218  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.836  -1.587  -0.486  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.891  -2.312   0.294  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.168  -1.150  -0.067  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.218  -1.160  -1.007  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.499  -0.761  -0.646  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.520  -0.742  -1.549  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.779  -0.370   0.651  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.761  -0.392   1.601  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.048  -0.008   2.882  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.446  -0.790   1.279  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.384  -0.805   2.387  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.307   0.294   2.313  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.214   0.254   3.202  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.777   1.238   3.171  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.678   2.286   2.268  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.667   3.223   2.269  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.405   2.374   1.403  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.398   1.390   1.436  0.00  0.00           C+0
HETATM   36  H   UNK     0       0.278  -3.887   3.079  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.150  -4.977   2.441  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.993  -3.743  -0.895  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.239   1.094  -1.975  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.795   2.278  -4.068  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.245   0.824  -7.234  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.472  -1.119  -6.354  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.928  -2.315  -4.275  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.041  -1.498  -2.024  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.178  -1.004  -2.421  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.788  -0.060   0.904  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.000   0.178   2.958  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.881  -0.592   3.344  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.125  -0.541   3.939  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.618   1.189   3.856  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.469   3.882   1.584  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.502   3.201   0.707  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.247   1.504   0.766  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3   19    2    4                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   37                                                       
CONECT    7    5    8   38                                                  
CONECT    8   19    9    7                                                  
CONECT    9    8   10                                                       
CONECT   10    9   18   11                                                  
CONECT   11   12   17   10                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   41                                                       
CONECT   16   14   17   42                                                  
CONECT   17   16   11   43                                                  
CONECT   18   19   10   20                                                  
CONECT   19   18    3    8                                                  
CONECT   20   18   27   21                                                  
CONECT   21   20   22   44                                                  
CONECT   22   23   21   24                                                  
CONECT   23   22   45                                                       
CONECT   24   25   22   46                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   47                                                       
CONECT   27   25   28   20                                                  
CONECT   28   27   29    2   48                                             
CONECT   29   30   35   28                                                  
CONECT   30   29   31   49                                                  
CONECT   31   30   32   50                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32   51                                                       
CONECT   34   32   35   52                                                  
CONECT   35   34   29   53                                                  
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   21                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   26                                                            
CONECT   48   28                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

RDKit          3D

53 58  0  0  0  0  0  0  0  0999 V2000
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   -4.2178   -1.1601   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4991   -0.7607   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7612   -0.3917    1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -0.0079    2.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3840   -0.8047    2.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    0.2937    2.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.2544    3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    1.2379    3.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778    2.2856    2.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    3.2233    2.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    2.3745    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    1.3896    1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -3.8868    3.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -4.9774    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9926   -3.7433   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    1.0936   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    2.2777   -4.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    0.8241   -7.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -1.1192   -6.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279   -2.3152   -4.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -1.4979   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778   -1.0041   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7881   -0.0603    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995    0.1780    2.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -0.5923    3.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -0.5414    3.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180    1.1888    3.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    3.8818    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.2010    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2467    1.5036    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  0
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 12 39  1  0
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 23 45  1  0
 33 51  1  0
 26 47  1  0
  6 37  1  0
M  END

View in JSmol

Synonyms

Value	Source
Hopeafuran	MeSH

Chemical Formula

C₂₈H₁₈O₇

Average Mass

466.4450 Da

Monoisotopic Mass

466.10525 Da

IUPAC Name

(8S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one

Traditional Name

(8S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-1(16),2(7),3,5,10(17),11,13-heptaen-9-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C2C3=C(C([H])=C(O[H])C([H])=C3O1)C(=O)[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C2C([H])=C(O[H])C([H])=C1O[H]

InChI Identifier

InChI=1S/C28H18O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,29-33H/t23-/m0/s1

InChI Key

HMIFNEKPRFKIQX-QHCPKHFHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hopea reticulata	LOTUS Database	35616633
Hopea utilis	JEOL database	Tanaka, T., et al, Chem. Pharm. Bull. 49, 785 (2001)
Shorea robusta	Plant	KNApSAcK

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
2-phenylbenzofuran
Phenylbenzofuran
Benzofuran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Ketone
Oxacycle
Polyol
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	4.39	ALOGPS
logP	4.92	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.88	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	131.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	128.69 m³·mol⁻¹	ChemAxon
Polarizability	47.66 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

28489086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57397234

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, T., et al. (2001). Tanaka, T., et al, Chem. Pharm. Bull. 49, 785 (2001). Chem. Pharm. Bull..

Showing NP-Card for Hopeafuran (NP0025722)

MOL for NP0025722 (Hopeafuran)

3D MOL for NP0025722 (Hopeafuran)

3D SDF for NP0025722 (Hopeafuran)

3D-SDF for NP0025722 (Hopeafuran)

PDB for NP0025722 (Hopeafuran)

3D PDB for NP0025722 (Hopeafuran)

SMILES for NP0025722 (Hopeafuran)

INCHI for NP0025722 (Hopeafuran)

Structure for NP0025722 (Hopeafuran)

3D Structure for NP0025722 (Hopeafuran)