NP-MRD: Showing NP-Card for 4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate (NP0237791)

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Record Information

Version

1.0

Created at

2022-09-06 21:02:15 UTC

Updated at

2022-09-06 21:02:15 UTC

NP-MRD ID

NP0237791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate

Description

4,6,7,12,13,21-Hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]Docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoate 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). 4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate is found in Acalypha indica. 4,6,7,12,13,21-Hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]Docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523312D          

 44 49  0  0  0  0            999 V2000
    6.7412   -3.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821   -2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6508   -1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3424   -0.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521   -0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939   -1.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046    2.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075    1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4034   -1.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  1  0  0  0  0
M  END

     RDKit          3D

 68 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004231523312D          

 44 49  0  0  0  0            999 V2000
    6.7412   -3.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1744   -2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -3.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -4.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -4.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -4.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -5.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   -3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087   -3.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -2.2023    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
 28 38  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(O)C(O)=CC4=C3C3C(O)(O4)C(O)CC3(O)C(=O)OC1C2O

> <INCHI_IDENTIFIER>
InChI=1S/C26H24O18/c27-5-11-18-17(34)19(23(40-11)43-21(35)6-1-7(28)15(32)8(29)2-6)41-22(36)14-13-10(3-9(30)16(14)33)44-26(39)12(31)4-25(38,20(13)26)24(37)42-18/h1-3,11-12,17-20,23,27-34,38-39H,4-5H2

> <INCHI_KEY>
VTIMDPVCKOQQPZ-UHFFFAOYSA-N

> <FORMULA>
C26H24O18

> <MOLECULAR_WEIGHT>
624.46

> <EXACT_MASS>
624.096263933

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.58232231745255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.4939747266666666

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.763763825979082

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.98191418929003

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7090048413681282

> <JCHEM_POLAR_SURFACE_AREA>
299.65999999999997

> <JCHEM_REFRACTIVITY>
133.63819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0      12.584  -5.929   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.077  -6.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.047  -5.106   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.548  -3.640   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.472  -2.493   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.973  -1.037   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.484  -0.742   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.495  -1.903   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.984   0.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.973   1.876   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.473   3.333   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.462   4.494   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.985   3.628   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.485   5.084   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.996   2.466   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.507   2.761   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.496   1.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.911  -2.738   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.353  -2.277   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.757  -2.564   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.153  -1.147   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.425  -3.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.267  -2.472   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.651  -0.981   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.755  -2.835   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.308  -1.721   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.326  -4.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.393  -5.454   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.242  -6.994   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.652  -7.667   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.619  -8.808   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.478  -9.031   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.859 -10.441   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.995  -8.727   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.109  -7.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.492  -7.848   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.700  -6.500   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.933  -5.072   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.250  -6.144   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.998  -4.625   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.670  -6.750   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.535  -5.453   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.541  -4.248   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.007  -4.111   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9                                                       
CONECT   18    5   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   38                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37   39                                             
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37   22   28                                                  
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    3   43                                                  
CONECT   43   42   18   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
4,6,7,12,13,21-Hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1,.0,.0,]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoic acid	Generator
4,6,7,12,13,21-Hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₆H₂₄O₁₈

Average Mass

624.4600 Da

Monoisotopic Mass

624.09626 Da

IUPAC Name

4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoate

Traditional Name

4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9,11,13-trien-18-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(O)C(O)=CC4=C3C3C(O)(O4)C(O)CC3(O)C(=O)OC1C2O

InChI Identifier

InChI=1S/C26H24O18/c27-5-11-18-17(34)19(23(40-11)43-21(35)6-1-7(28)15(32)8(29)2-6)41-22(36)14-13-10(3-9(30)16(14)33)44-26(39)12(31)4-25(38,20(13)26)24(37)42-18/h1-3,11-12,17-20,23,27-34,38-39H,4-5H2

InChI Key

VTIMDPVCKOQQPZ-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
Acalypha indica	LOTUS Database	35616633

Chemical Taxonomy

Description

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).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Tricarboxylic acid or derivatives
Benzenetriol
Benzoic acid or derivatives
Coumaran
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Vinylogous acid
Lactone
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.27	ALOGPS
logP	-0.49	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	299.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.64 m³·mol⁻¹	ChemAxon
Polarizability	55.58 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate (NP0237791)

MOL for NP0237791 (4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0237791 (4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0237791 (4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0237791 (4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate)

PDB for NP0237791 (4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0237791 (4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0237791 (4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0237791 (4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate)

Structure for NP0237791 (4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0237791 (4,6,7,12,13,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.1⁷,¹⁰.0⁴,⁸.0⁹,¹⁴]docosa-9(14),10,12-trien-18-yl 3,4,5-trihydroxybenzoate)