Np mrd loader

Showing NP-Card for 6-O-p-Coumaroyl-1,2-digalloylglucose (NP0335514)

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Record Information
Version2.0
Created at2024-09-11 01:57:33 UTC
Updated at2024-09-11 01:57:33 UTC
NP-MRD IDNP0335514
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-O-p-Coumaroyl-1,2-digalloylglucose
Description6-O-p-Coumaroyl-1,2-digalloylglucose belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Based on a literature review very few articles have been published on 6-O-p-Coumaroyl-1,2-digalloylglucose.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335514 (6-O-p-Coumaroyl-1,2-digalloylglucose)


  Mrv2104 05262304292D          

 45 48  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 12  1  2  0  0  0  0
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 33 18  1  0  0  0  0
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 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 42 11  1  0  0  0  0
 42 21  1  0  0  0  0
 43 20  1  0  0  0  0
 43 29  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 45 29  1  0  0  0  0
M  END
Download

3D MOL for NP0335514 (6-O-p-Coumaroyl-1,2-digalloylglucose)

Download
3D SDF for NP0335514 (6-O-p-Coumaroyl-1,2-digalloylglucose)

  Mrv2104 05262304292D          

 45 48  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21  6  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 26  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 21  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 42 11  1  0  0  0  0
 42 21  1  0  0  0  0
 43 20  1  0  0  0  0
 43 29  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 45 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)42-11-20-24(38)25(39)26(44-27(40)13-7-16(31)22(36)17(32)8-13)29(43-20)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+

> <INCHI_KEY>
QDSDUIWGMCGLHI-ZZXKWVIFNA-N

> <FORMULA>
C29H26O16

> <MOLECULAR_WEIGHT>
630.511

> <EXACT_MASS>
630.122084757

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
60.73457690566926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
2.966993945666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.362360392577312

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.780333299382942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6941679481459926

> <JCHEM_POLAR_SURFACE_AREA>
270.19999999999993

> <JCHEM_REFRACTIVITY>
149.00140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335514 (6-O-p-Coumaroyl-1,2-digalloylglucose)
Download
PDB for NP0335514 (6-O-p-Coumaroyl-1,2-digalloylglucose)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.671 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -17.338 -20.790   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -13.337 -21.560   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0     -20.005 -19.250   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -10.669 -23.100   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -14.671 -11.550   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -14.671 -14.630   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
CONECT    1    4   12                                                       
CONECT    2    5   12                                                       
CONECT    3    6   12                                                       
CONECT    4    1   15                                                       
CONECT    5    2   15                                                       
CONECT    6    3   21                                                       
CONECT    7   13   16                                                       
CONECT    8   13   17                                                       
CONECT    9   14   18                                                       
CONECT   10   14   19                                                       
CONECT   11   20   42                                                       
CONECT   12    1    2    3                                                  
CONECT   13    7    8   27                                                  
CONECT   14    9   10   28                                                  
CONECT   15    4    5   30                                                  
CONECT   16    7   22   31                                                  
CONECT   17    8   22   32                                                  
CONECT   18    9   23   33                                                  
CONECT   19   10   23   34                                                  
CONECT   20   11   24   43                                                  
CONECT   21    6   35   42                                                  
CONECT   22   16   17   36                                                  
CONECT   23   18   19   37                                                  
CONECT   24   20   25   38                                                  
CONECT   25   24   26   39                                                  
CONECT   26   25   29   44                                                  
CONECT   27   13   40   44                                                  
CONECT   28   14   41   45                                                  
CONECT   29   26   43   45                                                  
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   11   21                                                       
CONECT   43   20   29                                                       
CONECT   44   26   27                                                       
CONECT   45   28   29                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

Download
3D PDB for NP0335514 (6-O-p-Coumaroyl-1,2-digalloylglucose)
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SMILES for NP0335514 (6-O-p-Coumaroyl-1,2-digalloylglucose)
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O
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INCHI for NP0335514 (6-O-p-Coumaroyl-1,2-digalloylglucose)
InChI=1/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)42-11-20-24(38)25(39)26(44-27(40)13-7-16(31)22(36)17(32)8-13)29(43-20)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+
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View in JSmol
SynonymsNot Available
Chemical FormulaC29H26O16
Average Mass630.5110 Da
Monoisotopic Mass630.12208 Da
IUPAC Name4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate
Traditional Name4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-2-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxybenzoate
CAS Registry NumberNot Available
SMILES
OC1C(COC(=O)\C=C\C2=CC=C(O)C=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O
InChI Identifier
InChI=1/C29H26O16/c30-15-4-1-12(2-5-15)3-6-21(35)42-11-20-24(38)25(39)26(44-27(40)13-7-16(31)22(36)17(32)8-13)29(43-20)45-28(41)14-9-18(33)23(37)19(34)10-14/h1-10,20,24-26,29-34,36-39H,11H2/b6-3+
InChI KeyQDSDUIWGMCGLHI-ZZXKWVIFNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassNot Available
Direct ParentTannins  
Alternative Parents
Substituents
  • Tannin
    • 

  • Coumaric acid ester
    • 

  • Galloyl ester
    • 

  • Cinnamic acid or derivatives
    • 

  • Coumaric acid or derivatives
    • 

  • Gallic acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • Benzoate ester
    • 

  • Benzenetriol
    • 

  • Pyrogallol derivative
    • 

  • Benzoic acid or derivatives
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Styrene
    • 

  • Benzoyl
    • 

  • Fatty acid ester
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • 1,2-diol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.97ChemAxon
pKa (Strongest Acidic)7.78ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area270.2 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity149 m³·mol⁻¹ChemAxon
Polarizability60.73 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available