NP-MRD: Showing NP-Card for 5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol (NP0153392)

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Record Information

Version

2.0

Created at

2022-09-02 10:02:35 UTC

Updated at

2022-09-02 10:02:35 UTC

NP-MRD ID

NP0153392

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

Description

5,13-Bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. 5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol is found in Rumex acetosa. 5,13-Bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161505422D          

 51 58  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004161505422D          

 51 58  0  0  0  0            999 V2000
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   -2.1402    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8515    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -0.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -0.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9852   -0.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    2.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006   -0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    2.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296    2.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    0.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -2.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -3.6003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   -2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -3.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593    3.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    5.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    4.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    4.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
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  5 35  1  0  0  0  0
 20 35  2  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
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  3 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 44 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(OC2=C(C1C1=C(O)C=C(O)C=C1O)C(O)=CC1=C2C2C(O)C(OC3=CC(O)=CC(O)=C23)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O15/c37-14-7-20(43)26(21(44)8-14)30-28-23(46)11-25-29(34(28)49-33(32(30)47)12-1-3-16(39)18(41)5-12)31-27-22(45)9-15(38)10-24(27)50-36(51-25,35(31)48)13-2-4-17(40)19(42)6-13/h1-11,30-33,35,37-48H

> <INCHI_KEY>
NTQCIMZZEOAJFR-UHFFFAOYSA-N

> <FORMULA>
C36H28O15

> <MOLECULAR_WEIGHT>
700.605

> <EXACT_MASS>
700.142820202

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
67.84878151274366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.178612930666667

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.060649269719985

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.640286675918565

> <JCHEM_PKA_STRONGEST_BASIC>
-5.16294574906392

> <JCHEM_POLAR_SURFACE_AREA>
270.44999999999993

> <JCHEM_REFRACTIVITY>
174.70559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0      -5.347   4.599   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.007   3.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.679   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.340   3.860   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.328   2.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.655   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.995   2.300   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.323   1.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.311  -0.021   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.971  -0.780   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.638  -0.801   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.978  -0.041   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.306  -0.821   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.990   1.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.662   2.279   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.674   3.819   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.644   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.259  -1.412   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.304  -0.760   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.024   0.021   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.121  -1.060   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.661  -1.048   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.742   0.049   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.730   1.589   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.214   2.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.601   3.490   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.085   3.900   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.504   4.571   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.019   4.160   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.922   5.241   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.632   2.670   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.092   2.658   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.413   0.609   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.087   0.957   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.012   1.561   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.261  -2.466   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.790  -2.655   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.390  -4.073   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.462  -5.302   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.062  -6.721   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.934  -5.113   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.006  -6.342   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.333  -3.695   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.691   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.031   6.920   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.043   8.460   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.715   9.240   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.727  10.780   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.375   8.480   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.048   9.260   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.363   6.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15                                                            
CONECT   17    6   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33   36                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   22   34                                                  
CONECT   34   33                                                            
CONECT   35   32    5   20                                                  
CONECT   36   22   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36                                                       
CONECT   44    3   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₂₈O₁₅

Average Mass

700.6050 Da

Monoisotopic Mass

700.14282 Da

IUPAC Name

5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

Traditional Name

5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

CAS Registry Number

Not Available

SMILES

OC1C(OC2=C(C1C1=C(O)C=C(O)C=C1O)C(O)=CC1=C2C2C(O)C(OC3=CC(O)=CC(O)=C23)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C36H28O15/c37-14-7-20(43)26(21(44)8-14)30-28-23(46)11-25-29(34(28)49-33(32(30)47)12-1-3-16(39)18(41)5-12)31-27-22(45)9-15(38)10-24(27)50-36(51-25,35(31)48)13-2-4-17(40)19(42)6-13/h1-11,30-33,35,37-48H

InChI Key

NTQCIMZZEOAJFR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rumex acetosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Ketone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.23	ALOGPS
logP	4.18	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.64	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	270.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	174.71 m³·mol⁻¹	ChemAxon
Polarizability	67.85 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85262587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol (NP0153392)

MOL for NP0153392 (5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D MOL for NP0153392 (5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D SDF for NP0153392 (5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D-SDF for NP0153392 (5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

PDB for NP0153392 (5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D PDB for NP0153392 (5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

SMILES for NP0153392 (5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

INCHI for NP0153392 (5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

Structure for NP0153392 (5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)

3D Structure for NP0153392 (5,13-bis(3,4-dihydroxyphenyl)-7-(2,4,6-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol)