Np mrd loader

Showing NP-Card for (10r,11r,12r,13r,15r)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate (NP0325843)

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Record Information
Version2.0
Created at2022-09-12 06:54:51 UTC
Updated at2022-09-12 06:54:51 UTC
NP-MRD IDNP0325843
Secondary Accession NumbersNone
Natural Product Identification
Common Name(10r,11r,12r,13r,15r)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate
Description (10r,11r,12r,13r,15r)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate is found in Corylus heterophylla, Schima wallichii and Woodfordia fruticosa.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0325843 ((10r,11r,12r,13r,15r)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)


  Mrv1652305221920392D          

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M  END
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3D MOL for NP0325843 ((10r,11r,12r,13r,15r)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

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3D SDF for NP0325843 ((10r,11r,12r,13r,15r)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)

  Mrv1652305221920392D          

 61 66  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0325843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(O)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34-/m1/s1

> <INCHI_KEY>
NLDMNSXOCDLTTB-LYQMCHKOSA-N

> <FORMULA>
C34H26O22

> <MOLECULAR_WEIGHT>
786.557

> <EXACT_MASS>
786.091572516

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
69.39405695413357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,12R,13R,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.679855862666666

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.799629718361862

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.340445346425418

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0536715944347295

> <JCHEM_POLAR_SURFACE_AREA>
377.42

> <JCHEM_REFRACTIVITY>
178.06040000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R,12R,13R,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0325843 ((10r,11r,12r,13r,15r)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)
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PDB for NP0325843 ((10r,11r,12r,13r,15r)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.426   2.696   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.417   0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.207   1.172   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.856   3.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.847   0.792   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.066   2.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.075   4.793   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.058  -0.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.496   2.889   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.433   1.552   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       3.809  -2.896   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.670  -4.925   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.714  -3.561   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.970  -5.305   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.661  -2.449   0.000  0.00  0.00           H+0
CONECT    1    8   12                                                       
CONECT    2    8   13                                                       
CONECT    3    9   14                                                       
CONECT    4    9   15                                                       
CONECT    5   10   16                                                       
CONECT    6   11   17                                                       
CONECT    7   18   52                                                       
CONECT    8    1    2   30                                                  
CONECT    9    3    4   31                                                  
CONECT   10    5   19   32                                                  
CONECT   11    6   20   33                                                  
CONECT   12    1   21   35                                                  
CONECT   13    2   21   36                                                  
CONECT   14    3   22   37                                                  
CONECT   15    4   22   38                                                  
CONECT   16    5   23   39                                                  
CONECT   17    6   24   40                                                  
CONECT   18    7   28   53   57                                             
CONECT   19   10   20   25                                                  
CONECT   20   11   19   26                                                  
CONECT   21   12   13   41                                                  
CONECT   22   14   15   42                                                  
CONECT   23   16   25   43                                                  
CONECT   24   17   26   44                                                  
CONECT   25   19   23   45                                                  
CONECT   26   20   24   46                                                  
CONECT   27   29   34   47   58                                             
CONECT   28   18   29   54   59                                             
CONECT   29   27   28   55   60                                             
CONECT   30    8   48   55                                                  
CONECT   31    9   49   56                                                  
CONECT   32   10   50   52                                                  
CONECT   33   11   51   54                                                  
CONECT   34   27   53   56   61                                             
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   30                                                            
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   33                                                            
CONECT   52    7   32                                                       
CONECT   53   18   34                                                       
CONECT   54   28   33                                                       
CONECT   55   29   30                                                       
CONECT   56   31   34                                                       
CONECT   57   18                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   34                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

Download
3D PDB for NP0325843 ((10r,11r,12r,13r,15r)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)
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SMILES for NP0325843 ((10r,11r,12r,13r,15r)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(O)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2
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INCHI for NP0325843 ((10r,11r,12r,13r,15r)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate)
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC34H26O22
Average Mass786.5570 Da
Monoisotopic Mass786.09157 Da
IUPAC Name(10R,11R,12R,13R,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate
Traditional Name(10R,11R,12R,13R,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate
CAS Registry NumberNot Available
SMILES
[H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]([H])(O)[C@@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)O2
InChI Identifier
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34-/m1/s1
InChI KeyNLDMNSXOCDLTTB-LYQMCHKOSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Corylus heterophyllaLOTUS Database
Schima wallichiiLOTUS Database
Woodfordia fruticosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassHydrolyzable tannins  
Direct ParentHydrolyzable tannins  
Alternative Parents
Substituents
  • Hydrolyzable tannin
    • 

  • Galloyl ester
    • 

  • Tetracarboxylic acid or derivatives
    • 

  • Gallic acid or derivatives
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • Benzoate ester
    • 

  • Benzenetriol
    • 

  • Benzoic acid or derivatives
    • 

  • Pyrogallol derivative
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP2.67ALOGPS
logP2.68ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.34ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area377.42 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity178.06 m³·mol⁻¹ChemAxon
Polarizability69.39 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018805  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14481558  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]