NP-MRD: Showing NP-Card for difengpiol B (NP0039399)

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Record Information

Version

2.0

Created at

2021-06-20 21:50:36 UTC

Updated at

2021-06-30 00:12:43 UTC

NP-MRD ID

NP0039399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

difengpiol B

Provided By

JEOL Database JEOL Logo

Description

Difengpiol B belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. difengpiol B is found in Illicium difengpi. difengpiol B was first documented in 2010 (Fang, L., et al.). Based on a literature review very few articles have been published on difengpiol B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123503D          

 57 59  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123503D          

 57 59  0  0  0  0            999 V2000
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   -2.9508    1.5717   -0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0539   -2.4169   -5.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -2.1566   -3.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -2.9906   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -4.1847   -3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -3.8433   -3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -0.6527   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    0.0807    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.4083    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    3.2235    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    3.7284    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    5.3732    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    4.8148    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    4.9135    2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    3.9507    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    3.4033    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.1377    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    2.4614    3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.9107    4.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.7988    3.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    1.3719    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    1.1327   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.8968    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -1.7538    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.5781   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 24 22  1  0  0  0  0
 22 19  1  0  0  0  0
 19 18  1  0  0  0  0
 15 14  1  0  0  0  0
  5 10  2  0  0  0  0
 25 26  1  0  0  0  0
 11 25  1  0  0  0  0
 22 23  1  0  0  0  0
 25 14  1  0  0  0  0
 19 20  1  0  0  0  0
 14 13  1  0  0  0  0
  5  6  1  0  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
 12 11  2  0  0  0  0
  8  9  1  0  0  0  0
 18 17  1  0  0  0  0
 26 27  1  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
 17 15  1  0  0  0  0
  2  1  1  0  0  0  0
 12  3  1  0  0  0  0
 15 16  1  1  0  0  0
 15 24  1  0  0  0  0
 20 21  1  0  0  0  0
  4 31  1  0  0  0  0
 10 39  1  0  0  0  0
 25 54  1  6  0  0  0
 14 40  1  1  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 22 50  1  1  0  0  0
 19 46  1  1  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 23 51  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 27 57  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 16 41  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C([H])([H])C1=C([H])C2=C(O[C@@]([H])([C@@]2([H])C([H])([H])O[H])[C@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O7/c1-25-16-5-6-20(24,10-15(16)23)19-14(11-22)13-8-12(4-3-7-21)9-17(26-2)18(13)27-19/h8-9,14-16,19,21-24H,3-7,10-11H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1

> <INCHI_KEY>
XYLIIEXXYHZFME-UKSSEWCLSA-N

> <FORMULA>
C20H30O7

> <MOLECULAR_WEIGHT>
382.453

> <EXACT_MASS>
382.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.227470353145804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,4S)-1-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxycyclohexane-1,3-diol

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
-0.16506250266666656

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.293003967418034

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.537678472674035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3774160823341512

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
99.37229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S)-1-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxycyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.2328    1.7014   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    1.5717   -0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2313   -0.7300   -4.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -2.1441   -4.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8836   -3.1984   -3.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -3.2437   -4.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -0.2035   -2.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3120   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    0.8894   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    1.3712    1.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477    0.9075    1.3150 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6987    2.0688    2.0257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9821    2.3460    3.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012    3.3801    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    4.5052    1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833    4.0905    2.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6152    3.8990    1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    4.1099    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    2.7951    3.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2973    3.0309    4.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.6641    2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.3988    0.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3016   -0.9395    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -1.2910   -0.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864    2.3138   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    2.2135    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724    0.7201   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    0.4693   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -0.0699   -4.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.7142   -4.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -2.4169   -5.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -2.1566   -3.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -2.9906   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -4.1847   -3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -3.8433   -3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -0.6527   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    0.0807    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.4083    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    3.2235    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    3.7284    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    5.3732    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    4.8148    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    4.9135    2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    3.9507    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    3.4033    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.1377    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    2.4614    3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.9107    4.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.7988    3.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    1.3719    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    1.1327   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.8968    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -1.7538    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.5781   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 15 14  1  0
  5 10  2  0
 25 26  1  0
 11 25  1  0
 22 23  1  0
 25 14  1  0
 19 20  1  0
 14 13  1  0
  5  6  1  0
 13 12  1  0
  6  7  1  0
 10 11  1  0
  7  8  1  0
 12 11  2  0
  8  9  1  0
 18 17  1  0
 26 27  1  0
  3  4  2  0
  3  2  1  0
 17 15  1  0
  2  1  1  0
 12  3  1  0
 15 16  1  1
 15 24  1  0
 20 21  1  0
  4 31  1  0
 10 39  1  0
 25 54  1  6
 14 40  1  1
 18 44  1  0
 18 45  1  0
 17 42  1  0
 17 43  1  0
 24 52  1  0
 24 53  1  0
 22 50  1  1
 19 46  1  1
 26 55  1  0
 26 56  1  0
 23 51  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 27 57  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 16 41  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.233   1.701  -0.630  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.951   1.572  -0.031  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.975   0.976  -0.778  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.130   0.442  -2.061  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.040  -0.146  -2.742  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.231  -0.730  -4.123  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.823  -2.144  -4.106  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.884  -3.198  -3.530  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.317  -3.244  -4.289  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.219  -0.204  -2.126  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.362   0.312  -0.849  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.716   0.889  -0.199  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.409   1.371   1.048  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.948   0.908   1.315  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.699   2.069   2.026  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.982   2.346   3.253  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.701   3.380   1.214  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.459   4.505   1.930  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.883   4.090   2.317  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.615   3.899   1.096  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.013   4.110   1.253  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.873   2.795   3.152  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.297   3.031   4.438  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.128   1.664   2.428  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.583   0.399   0.001  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.302  -0.940   0.195  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.066  -1.291  -0.957  0.00  0.00           O+0
HETATM   28  H   UNK     0      -4.186   2.314  -1.536  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.885   2.213   0.085  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.672   0.720  -0.837  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.091   0.469  -2.565  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.904  -0.070  -4.687  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.282  -0.714  -4.672  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.054  -2.417  -5.143  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.766  -2.157  -3.548  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.638  -2.991  -2.484  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.356  -4.185  -3.579  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.924  -3.843  -3.822  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.065  -0.653  -2.641  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.829   0.081   2.030  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.037   2.408   3.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.150   3.224   0.228  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.675   3.728   1.048  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.498   5.373   1.260  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.905   4.815   2.824  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.322   4.914   2.896  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.493   3.951   0.284  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.440   3.403   1.969  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.211   5.138   1.572  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.900   2.461   3.332  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.326   2.911   4.341  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.078   0.799   3.102  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.705   1.372   1.544  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.261   1.133  -0.448  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.996  -0.897   1.039  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.594  -1.754   0.386  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.707  -0.578  -1.124  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   12                                                  
CONECT    4    5    3   31                                                  
CONECT    5    4   10    6                                                  
CONECT    6    5    7   32   33                                             
CONECT    7    6    8   34   35                                             
CONECT    8    7    9   36   37                                             
CONECT    9    8   38                                                       
CONECT   10    5   11   39                                                  
CONECT   11   25   10   12                                                  
CONECT   12   13   11    3                                                  
CONECT   13   14   12                                                       
CONECT   14   15   25   13   40                                             
CONECT   15   14   17   16   24                                             
CONECT   16   15   41                                                       
CONECT   17   18   15   42   43                                             
CONECT   18   19   17   44   45                                             
CONECT   19   22   18   20   46                                             
CONECT   20   19   21                                                       
CONECT   21   20   47   48   49                                             
CONECT   22   24   19   23   50                                             
CONECT   23   22   51                                                       
CONECT   24   22   15   52   53                                             
CONECT   25   26   11   14   54                                             
CONECT   26   25   27   55   56                                             
CONECT   27   26   57                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -4.2328    1.7014   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9508    1.5717   -0.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    0.9758   -0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.4419   -2.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -0.1461   -2.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.7300   -4.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -2.1441   -4.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3165   -3.2437   -4.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -0.2035   -2.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3120   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    0.8894   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    1.3712    1.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8833    4.0905    2.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6152    3.8990    1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8734    2.7951    3.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2973    3.0309    4.4381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284    1.6641    2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5833    0.3988    0.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3016   -0.9395    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -1.2910   -0.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864    2.3138   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    2.2135    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724    0.7201   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    0.4693   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -0.0699   -4.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -0.7142   -4.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -2.4169   -5.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -2.1566   -3.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -2.9906   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560   -4.1847   -3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -3.8433   -3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651   -0.6527   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289    0.0807    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.4083    2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    3.2235    0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    3.7284    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    5.3732    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    4.8148    2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    4.9135    2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    3.9507    0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    3.4033    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.1377    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    2.4614    3.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.9107    4.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    0.7988    3.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    1.3719    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    1.1327   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.8968    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -1.7538    0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066   -0.5781   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 24 22  1  0
 22 19  1  0
 19 18  1  0
 15 14  1  0
  5 10  2  0
 25 26  1  0
 11 25  1  0
 22 23  1  0
 25 14  1  0
 19 20  1  0
 14 13  1  0
  5  6  1  0
 13 12  1  0
  6  7  1  0
 10 11  1  0
  7  8  1  0
 12 11  2  0
  8  9  1  0
 18 17  1  0
 26 27  1  0
  3  4  2  0
  3  2  1  0
 17 15  1  0
  2  1  1  0
 12  3  1  0
 15 16  1  1
 15 24  1  0
 20 21  1  0
  4 31  1  0
 10 39  1  0
 25 54  1  6
 14 40  1  1
 18 44  1  0
 18 45  1  0
 17 42  1  0
 17 43  1  0
 24 52  1  0
 24 53  1  0
 22 50  1  1
 19 46  1  1
 26 55  1  0
 26 56  1  0
 23 51  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 27 57  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 16 41  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₇

Average Mass

382.4530 Da

Monoisotopic Mass

382.19915 Da

IUPAC Name

(1S,3S,4S)-1-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxycyclohexane-1,3-diol

Traditional Name

(1S,3S,4S)-1-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-4-methoxycyclohexane-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])C([H])([H])C1=C([H])C2=C(O[C@@]([H])([C@@]2([H])C([H])([H])O[H])[C@]2(O[H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C20H30O7/c1-25-16-5-6-20(24,10-15(16)23)19-14(11-22)13-8-12(4-3-7-21)9-17(26-2)18(13)27-19/h8-9,14-16,19,21-24H,3-7,10-11H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1

InChI Key

XYLIIEXXYHZFME-UKSSEWCLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Illicium difengpi	JEOL database	Fang, L., et al, J. Nat. Prod. 73, 818 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Anisole
Alkyl aryl ether
Cyclohexanol
Cyclitol or derivatives
Benzenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Alcohol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen 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	0.72	ALOGPS
logP	-0.17	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.37 m³·mol⁻¹	ChemAxon
Polarizability	41.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

24671941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46834276

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fang, L., et al. (2010). Fang, L., et al, J. Nat. Prod. 73, 818 (2010). J. Nat. Prod..

Showing NP-Card for difengpiol B (NP0039399)

MOL for NP0039399 (difengpiol B)

3D MOL for NP0039399 (difengpiol B)

3D SDF for NP0039399 (difengpiol B)

3D-SDF for NP0039399 (difengpiol B)

PDB for NP0039399 (difengpiol B)

3D PDB for NP0039399 (difengpiol B)

SMILES for NP0039399 (difengpiol B)

INCHI for NP0039399 (difengpiol B)

Structure for NP0039399 (difengpiol B)

3D Structure for NP0039399 (difengpiol B)