NP-MRD: Showing NP-Card for boeravinone N (NP0043576)

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Record Information

Version

1.0

Created at

2021-06-21 00:56:42 UTC

Updated at

2021-06-30 00:19:20 UTC

NP-MRD ID

NP0043576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

boeravinone N

Provided By

JEOL Database JEOL Logo

Description

boeravinone N is found in Boerhaavia diffusa. It was first documented in 2013 (Bairwa, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102563D          

 33 36  0  0  0  0            999 V2000
    0.1172    0.0975    1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.1107    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.7808    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.6918    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.1840   -0.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    1.0373   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.9143   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    2.8022   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    3.6417   -3.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    2.8277   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    1.9480   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    2.0175    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.0509   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -1.5843    0.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4105   -1.8587   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -2.8385    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -2.7570    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -3.7579    2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -3.7434    4.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -4.6884    5.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -2.7538    4.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -1.7680    3.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -1.7606    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    1.9090   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    4.2032   -3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    3.5152   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    1.3380    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043   -1.0649    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -1.9637   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -4.5241    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -5.3223    4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -2.7500    5.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.0149    3.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 25  1  0  0  0  0
 12 27  1  0  0  0  0
 15 29  1  0  0  0  0
 20 31  1  0  0  0  0
M  END

     RDKit          3D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.1172    0.0975    1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.1107    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.7808    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.6918    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.1840   -0.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    1.0373   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.9143   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    2.8022   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    3.6417   -3.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    2.8277   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    1.9480   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    2.0175    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.0509   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -1.5843    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -1.8587   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -2.8385    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -2.7570    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -3.7579    2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -3.7434    4.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -4.6884    5.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -2.7538    4.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -1.7680    3.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -1.7606    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    1.9090   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    4.2032   -3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    3.5152   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    1.3380    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043   -1.0649    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -1.9637   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -4.5241    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -5.3223    4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -2.7500    5.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.0149    3.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 14  1  0
  3 23  1  0
 17 16  1  0
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 18 30  1  0
  9 25  1  0
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 15 29  1  0
 20 31  1  0
M  END


  Mrv1652306212102563D          

 33 36  0  0  0  0            999 V2000
    0.1172    0.0975    1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.1107    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.7808    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.6918    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.1840   -0.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    1.0373   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.9143   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    2.8022   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    3.6417   -3.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    2.8277   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    1.9480   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    2.0175    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8804   -2.8385    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4673   -2.7500    5.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.0149    3.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 14  1  0  0  0  0
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 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1[H])C1=C(OC3=C([H])C(O[H])=C([H])C(O[H])=C3C1=O)[C@@]([H])(O[H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O7/c17-6-1-2-8-10(4-6)23-16(21)15-12(8)14(20)13-9(19)3-7(18)5-11(13)22-15/h1-5,16-19,21H/t16-/m0/s1

> <INCHI_KEY>
GEMHDCJCWRUUDD-INIZCTEOSA-N

> <FORMULA>
C16H10O7

> <MOLECULAR_WEIGHT>
314.249

> <EXACT_MASS>
314.042652662

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.93295977761068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-3,6,9,11-tetrahydroxy-6,12-dihydro-5,7-dioxatetraphen-12-one

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.2287169943333334

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.04758133083745

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.511017945330235

> <JCHEM_PKA_STRONGEST_BASIC>
-4.612994069483091

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
78.27750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-3,6,9,11-tetrahydroxy-6H-5,7-dioxatetraphen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   -0.7697    0.1107    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8316   -0.6918    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6511    1.0373   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5156    2.8022   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4855    2.8277   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    1.9480   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    2.0175    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0513   -1.5843    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -1.8587   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -2.8385    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -2.7570    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -3.7579    2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -3.7434    4.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -4.6884    5.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6484   -1.7680    3.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -1.7606    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    1.9090   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    4.2032   -3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    3.5152   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    1.3380    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043   -1.0649    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -1.9637   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -4.5241    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -5.3223    4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -2.7500    5.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.0149    3.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 14  1  0
  3 23  1  0
 17 16  1  0
 16 14  1  0
 10 11  1  0
 11 13  2  0
 17 23  2  0
  8 10  2  0
 23 22  1  0
  6  5  1  0
 22 21  2  0
 13  2  1  0
 21 19  1  0
  2  3  1  0
 19 18  2  0
 18 17  1  0
  4  5  1  0
  8  9  1  0
  4  3  2  0
 11 12  1  0
  6  7  2  0
  2  1  2  0
  7  8  1  0
 14 15  1  0
  6 13  1  0
 19 20  1  0
 10 26  1  0
  7 24  1  0
 14 28  1  0
 22 33  1  0
 21 32  1  0
 18 30  1  0
  9 25  1  0
 12 27  1  0
 15 29  1  0
 20 31  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0       0.117   0.098   1.940  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.770   0.111   1.092  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.959  -0.781   1.121  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.832  -0.692   0.101  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.720   0.184  -0.967  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.651   1.037  -1.008  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.583   1.914  -2.091  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.516   2.802  -2.188  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.487   3.642  -3.262  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.486   2.828  -1.222  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.410   1.948  -0.144  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.426   2.018   0.772  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.660   1.051  -0.033  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.051  -1.584   0.049  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.410  -1.859  -1.302  0.00  0.00           O+0
HETATM   16  O   UNK     0      -3.880  -2.838   0.714  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.219  -2.757   1.911  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.515  -3.758   2.840  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.880  -3.743   4.074  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.140  -4.688   5.020  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.957  -2.754   4.381  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.648  -1.768   3.437  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.265  -1.761   2.179  0.00  0.00           C+0
HETATM   24  H   UNK     0      -2.355   1.909  -2.855  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.305   4.203  -3.202  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.323   3.515  -1.290  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.259   1.338   1.465  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.904  -1.065   0.502  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.577  -1.964  -1.788  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.240  -4.524   2.585  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.784  -5.322   4.662  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.467  -2.750   5.351  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.916  -1.015   3.716  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   13    3    1                                                  
CONECT    3   23    2    4                                                  
CONECT    4   14    5    3                                                  
CONECT    5    6    4                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   24                                                  
CONECT    8   10    9    7                                                  
CONECT    9    8   25                                                       
CONECT   10   11    8   26                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   27                                                       
CONECT   13   11    2    6                                                  
CONECT   14    4   16   15   28                                             
CONECT   15   14   29                                                       
CONECT   16   17   14                                                       
CONECT   17   16   23   18                                                  
CONECT   18   19   17   30                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   31                                                       
CONECT   21   22   19   32                                                  
CONECT   22   23   21   33                                                  
CONECT   23    3   17   22                                                  
CONECT   24    7                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   12                                                            
CONECT   28   14                                                            
CONECT   29   15                                                            
CONECT   30   18                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

RDKit          3D

33 36  0  0  0  0  0  0  0  0999 V2000
    0.1172    0.0975    1.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    0.1107    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590   -0.7808    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -0.6918    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.1840   -0.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    1.0373   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.9143   -2.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    2.8022   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    3.6417   -3.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    2.8277   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    1.9480   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    2.0175    0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.0509   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513   -1.5843    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105   -1.8587   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -2.8385    0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -2.7570    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -3.7579    2.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804   -3.7434    4.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397   -4.6884    5.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -2.7538    4.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -1.7680    3.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -1.7606    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549    1.9090   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047    4.2032   -3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    3.5152   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593    1.3380    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043   -1.0649    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -1.9637   -1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -4.5241    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -5.3223    4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -2.7500    5.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.0149    3.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 14  1  0
  3 23  1  0
 17 16  1  0
 16 14  1  0
 10 11  1  0
 11 13  2  0
 17 23  2  0
  8 10  2  0
 23 22  1  0
  6  5  1  0
 22 21  2  0
 13  2  1  0
 21 19  1  0
  2  3  1  0
 19 18  2  0
 18 17  1  0
  4  5  1  0
  8  9  1  0
  4  3  2  0
 11 12  1  0
  6  7  2  0
  2  1  2  0
  7  8  1  0
 14 15  1  0
  6 13  1  0
 19 20  1  0
 10 26  1  0
  7 24  1  0
 14 28  1  0
 22 33  1  0
 21 32  1  0
 18 30  1  0
  9 25  1  0
 12 27  1  0
 15 29  1  0
 20 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₀O₇

Average Mass

314.2490 Da

Monoisotopic Mass

314.04265 Da

IUPAC Name

(6S)-3,6,9,11-tetrahydroxy-6,12-dihydro-5,7-dioxatetraphen-12-one

Traditional Name

(6S)-3,6,9,11-tetrahydroxy-6H-5,7-dioxatetraphen-12-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1[H])C1=C(OC3=C([H])C(O[H])=C([H])C(O[H])=C3C1=O)[C@@]([H])(O[H])O2

InChI Identifier

InChI=1S/C16H10O7/c17-6-1-2-8-10(4-6)23-16(21)15-12(8)14(20)13-9(19)3-7(18)5-11(13)22-15/h1-5,16-19,21H/t16-/m0/s1

InChI Key

GEMHDCJCWRUUDD-INIZCTEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Boerhavia diffusa	JEOL database	Bairwa, K., et al, J. Nat. Prod. 76, 1393 (2013)

Chemical Taxonomy

Classification

Not classified

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	1.76	ALOGPS
logP	2.23	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.51	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	78.28 m³·mol⁻¹	ChemAxon
Polarizability	29.93 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Bairwa, K., et al. (2013). Bairwa, K., et al, J. Nat. Prod. 76, 1393 (2013). J. Nat. Prod..

Showing NP-Card for boeravinone N (NP0043576)

MOL for NP0043576 (boeravinone N)

3D MOL for NP0043576 (boeravinone N)

3D SDF for NP0043576 (boeravinone N)

3D-SDF for NP0043576 (boeravinone N)

PDB for NP0043576 (boeravinone N)

3D PDB for NP0043576 (boeravinone N)

SMILES for NP0043576 (boeravinone N)

INCHI for NP0043576 (boeravinone N)

Structure for NP0043576 (boeravinone N)

3D Structure for NP0043576 (boeravinone N)