NP-MRD: Showing NP-Card for pauciflorol E (NP0026024)

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Record Information

Version

2.0

Created at

2021-06-19 17:59:28 UTC

Updated at

2021-06-29 23:51:18 UTC

NP-MRD ID

NP0026024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pauciflorol E

Provided By

JEOL Database JEOL Logo

Description

pauciflorol E is found in Vatica pauciflora. pauciflorol E was first documented in 2004 (PMID: 15217269). Based on a literature review very few articles have been published on Pauciflorol E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119593D          

 55 60  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119593D          

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   -0.8453    2.2456   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    5.7102   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    5.8584   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    5.6577    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    2.6166    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    2.3967    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    1.0598    3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -0.8130    5.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -1.8473    4.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -0.5255    2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.2792   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.6635   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    0.0332   -2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207   -2.4619   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889   -2.8213    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -2.2054   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0  0  0  0
 28 29  2  0  0  0  0
 18 11  2  0  0  0  0
 29 30  1  0  0  0  0
  3  4  1  0  0  0  0
 30 31  2  0  0  0  0
 15 16  2  0  0  0  0
 31 33  1  0  0  0  0
  4  5  2  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 27 28  1  0  0  0  0
 11 12  1  0  0  0  0
 31 32  1  0  0  0  0
  5  7  1  0  0  0  0
  3  2  1  0  0  0  0
  2 19  1  0  0  0  0
  7  8  2  0  0  0  0
  2  1  2  0  0  0  0
  9  8  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  1  0  0  0  0
 13 15  1  0  0  0  0
 19 20  1  0  0  0  0
 11 10  1  0  0  0  0
 20 21  2  0  0  0  0
 16 18  1  0  0  0  0
 21 22  1  0  0  0  0
  8 35  1  0  0  0  0
 22 23  2  0  0  0  0
 35 27  1  0  0  0  0
 23 25  1  0  0  0  0
 27 10  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 10  9  1  0  0  0  0
 23 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 44  1  1  0  0  0
  5  6  1  0  0  0  0
 10 39  1  1  0  0  0
 27 50  1  6  0  0  0
 15 42  1  0  0  0  0
 12 40  1  0  0  0  0
  4 36  1  0  0  0  0
  7 38  1  0  0  0  0
  6 37  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 32 53  1  0  0  0  0
 14 41  1  0  0  0  0
 17 43  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C([H])C(O[H])=C([H])C3=C2[C@@]1([H])C1=C(C(O[H])=C([H])C(O[H])=C1[H])[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H20O7/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/h1-12,23,26,28-33H/t23-,26-,28+/m1/s1

> <INCHI_KEY>
HAOBFGJVNNUEGD-RJRADHEHSA-N

> <FORMULA>
C28H20O7

> <MOLECULAR_WEIGHT>
468.461

> <EXACT_MASS>
468.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
47.748483896168025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.716185207999999

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.902118630353245

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.375801240067446

> <JCHEM_PKA_STRONGEST_BASIC>
-4.909354725445138

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
128.32090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 60  0  0  0  0  0  0  0  0999 V2000
    4.0296    1.4378    1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155    1.1708    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    0.0929    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -0.6945   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -1.7670   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -2.5444   -1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -2.0825   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -1.2845   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -0.2017   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    0.4158   -0.6068 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3232    1.9380   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    2.7022   -1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    4.0936   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    4.7527   -2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    4.7750   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    4.0392    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    4.7028    1.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    2.6282    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    1.8770    1.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7407    1.0221    2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    1.4576    2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    0.7007    3.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.4903    4.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.2622    4.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -0.9247    3.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872   -0.1671    3.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -0.3125   -1.8469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7556   -0.7116   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -0.0946   -2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.4481   -2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -1.4231   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -1.7379   -1.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -2.0551   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -1.7000   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.5157   -2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -0.4745    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.2003   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -2.9226   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    0.0626    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    2.2456   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    5.7102   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    5.8584   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    5.6577    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    2.6166    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    2.3967    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    1.0598    3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -0.8130    5.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -1.8473    4.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -0.5255    2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.2792   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.6635   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    0.0332   -2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207   -2.4619   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889   -2.8213    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -2.2054   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0
 28 29  2  0
 18 11  2  0
 29 30  1  0
  3  4  1  0
 30 31  2  0
 15 16  2  0
 31 33  1  0
  4  5  2  0
 33 34  2  0
 34 28  1  0
 27 28  1  0
 11 12  1  0
 31 32  1  0
  5  7  1  0
  3  2  1  0
  2 19  1  0
  7  8  2  0
  2  1  2  0
  9  8  1  0
 13 14  1  0
 12 13  2  0
 16 17  1  0
 13 15  1  0
 19 20  1  0
 11 10  1  0
 20 21  2  0
 16 18  1  0
 21 22  1  0
  8 35  1  0
 22 23  2  0
 35 27  1  0
 23 25  1  0
 27 10  1  0
 25 26  2  0
 26 20  1  0
 10  9  1  0
 23 24  1  0
 18 19  1  0
 19 44  1  1
  5  6  1  0
 10 39  1  1
 27 50  1  6
 15 42  1  0
 12 40  1  0
  4 36  1  0
  7 38  1  0
  6 37  1  0
 29 51  1  0
 30 52  1  0
 33 54  1  0
 34 55  1  0
 32 53  1  0
 14 41  1  0
 17 43  1  0
 21 45  1  0
 22 46  1  0
 25 48  1  0
 26 49  1  0
 24 47  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       4.030   1.438   1.580  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.916   1.171   1.120  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.825   0.093   0.092  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.973  -0.695  -0.129  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.937  -1.767  -1.024  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.037  -2.544  -1.240  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.776  -2.083  -1.713  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.670  -1.285  -1.501  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.674  -0.202  -0.629  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.311   0.416  -0.607  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.323   1.938  -0.581  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.314   2.702  -1.575  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.295   4.094  -1.542  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.934   4.753  -2.551  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.348   4.775  -0.524  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.970   4.039   0.481  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.596   4.703   1.499  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.965   2.628   0.484  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.659   1.877   1.628  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.741   1.022   2.517  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.567   1.458   2.811  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.419   0.701   3.620  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.960  -0.490   4.167  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.756  -1.262   4.960  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.336  -0.925   3.929  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.187  -0.167   3.120  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.303  -0.313  -1.847  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.756  -0.712  -1.649  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.774  -0.095  -2.391  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.110  -0.448  -2.193  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.436  -1.423  -1.259  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.753  -1.738  -1.101  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.446  -2.055  -0.516  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.110  -1.700  -0.713  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.468  -1.516  -2.112  0.00  0.00           O+0
HETATM   36  H   UNK     0       4.888  -0.475   0.417  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.776  -2.200  -0.711  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.740  -2.923  -2.398  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.215   0.063   0.286  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.845   2.246  -2.402  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.844   5.710  -2.415  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.358   5.858  -0.505  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.594   5.658   1.322  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.051   2.617   2.341  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.941   2.397   2.406  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.425   1.060   3.812  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.610  -0.813   5.069  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.690  -1.847   4.380  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.205  -0.526   2.983  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.204   0.279  -2.765  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.541   0.664  -3.135  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.895   0.033  -2.771  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.821  -2.462  -0.457  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.689  -2.821   0.213  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.340  -2.205  -0.132  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   19    1                                                  
CONECT    3    9    4    2                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   37                                                       
CONECT    7    5    8   38                                                  
CONECT    8    7    9   35                                                  
CONECT    9    3    8   10                                                  
CONECT   10   11   27    9   39                                             
CONECT   11   18   12   10                                                  
CONECT   12   11   13   40                                                  
CONECT   13   14   12   15                                                  
CONECT   14   13   41                                                       
CONECT   15   16   13   42                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   43                                                       
CONECT   18   11   16   19                                                  
CONECT   19    2   20   18   44                                             
CONECT   20   19   21   26                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   47                                                       
CONECT   25   23   26   48                                                  
CONECT   26   25   20   49                                                  
CONECT   27   28   35   10   50                                             
CONECT   28   29   34   27                                                  
CONECT   29   28   30   51                                                  
CONECT   30   29   31   52                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   53                                                       
CONECT   33   31   34   54                                                  
CONECT   34   33   28   55                                                  
CONECT   35    8   27                                                       
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   32                                                            
CONECT   54   33                                                            
CONECT   55   34                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

RDKit          3D

55 60  0  0  0  0  0  0  0  0999 V2000
    4.0296    1.4378    1.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155    1.1708    1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    0.0929    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -0.6945   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370   -1.7670   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -2.5444   -1.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -2.0825   -1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -1.2845   -1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -0.2017   -0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109    0.4158   -0.6068 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3232    1.9380   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    2.7022   -1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    4.0936   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    4.7527   -2.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    4.7750   -0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    4.0392    0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    4.7028    1.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    2.6282    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    1.8770    1.6284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7407    1.0221    2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671    1.4576    2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4186    0.7007    3.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603   -0.4903    4.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.2622    4.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -0.9247    3.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1872   -0.1671    3.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -0.3125   -1.8469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7556   -0.7116   -1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -0.0946   -2.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1104   -0.4481   -2.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -1.4231   -1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -1.7379   -1.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -2.0551   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -1.7000   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.5157   -2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -0.4745    0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.2003   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -2.9226   -2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147    0.0626    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453    2.2456   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8436    5.7102   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578    5.8584   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    5.6577    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    2.6166    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    2.3967    2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247    1.0598    3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -0.8130    5.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -1.8473    4.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -0.5255    2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.2792   -2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.6635   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    0.0332   -2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207   -2.4619   -0.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6889   -2.8213    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -2.2054   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  2  0
 28 29  2  0
 18 11  2  0
 29 30  1  0
  3  4  1  0
 30 31  2  0
 15 16  2  0
 31 33  1  0
  4  5  2  0
 33 34  2  0
 34 28  1  0
 27 28  1  0
 11 12  1  0
 31 32  1  0
  5  7  1  0
  3  2  1  0
  2 19  1  0
  7  8  2  0
  2  1  2  0
  9  8  1  0
 13 14  1  0
 12 13  2  0
 16 17  1  0
 13 15  1  0
 19 20  1  0
 11 10  1  0
 20 21  2  0
 16 18  1  0
 21 22  1  0
  8 35  1  0
 22 23  2  0
 35 27  1  0
 23 25  1  0
 27 10  1  0
 25 26  2  0
 26 20  1  0
 10  9  1  0
 23 24  1  0
 18 19  1  0
 19 44  1  1
  5  6  1  0
 10 39  1  1
 27 50  1  6
 15 42  1  0
 12 40  1  0
  4 36  1  0
  7 38  1  0
  6 37  1  0
 29 51  1  0
 30 52  1  0
 33 54  1  0
 34 55  1  0
 32 53  1  0
 14 41  1  0
 17 43  1  0
 21 45  1  0
 22 46  1  0
 25 48  1  0
 26 49  1  0
 24 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₀O₇

Average Mass

468.4610 Da

Monoisotopic Mass

468.12090 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])OC2=C([H])C(O[H])=C([H])C3=C2[C@@]1([H])C1=C(C(O[H])=C([H])C(O[H])=C1[H])[C@@]([H])(C1=C([H])C([H])=C(O[H])C([H])=C1[H])C3=O

InChI Identifier

InChI=1S/C28H20O7/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/h1-12,23,26,28-33H/t23-,26-,28+/m1/s1

InChI Key

HAOBFGJVNNUEGD-RJRADHEHSA-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
Vatica pauciflora	JEOL database	Ito, T., et al, J. Nat. Prod. 67, 932 (2004)

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
Dibenzocycloheptene
Coumaran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Polyol
Oxacycle
Ether
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	4.22	ALOGPS
logP	4.72	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	128.32 m³·mol⁻¹	ChemAxon
Polarizability	47.75 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

9342357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11167261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ito T, Tanaka T, Iinuma M, Nakaya K, Takahashi Y, Sawa R, Murata J, Darnaedi D: Three new resveratrol oligomers from the stem bark of Vatica pauciflora. J Nat Prod. 2004 Jun;67(6):932-7. doi: 10.1021/np030236r. [PubMed:15217269 ]
Ito, T., et al. (2004). Ito, T., et al, J. Nat. Prod. 67, 932 (2004). J. Nat. Prod..

Showing NP-Card for pauciflorol E (NP0026024)

MOL for NP0026024 (pauciflorol E)

3D MOL for NP0026024 (pauciflorol E)

3D SDF for NP0026024 (pauciflorol E)

3D-SDF for NP0026024 (pauciflorol E)

PDB for NP0026024 (pauciflorol E)

3D PDB for NP0026024 (pauciflorol E)

SMILES for NP0026024 (pauciflorol E)

INCHI for NP0026024 (pauciflorol E)

Structure for NP0026024 (pauciflorol E)

3D Structure for NP0026024 (pauciflorol E)