NP-MRD: Showing NP-Card for Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin] (NP0056354)

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Record Information

Version

2.0

Created at

2022-04-28 02:09:38 UTC

Updated at

2022-04-28 02:09:38 UTC

NP-MRD ID

NP0056354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin]

Description

Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin] is found in Acacia mearnsii . Based on a literature review very few articles have been published on (4R,5S,6S,12S,13S)-9-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-6-(2,4-dihydroxyphenyl)-12-(3,4-dihydroxyphenyl)-4-(3,4,5-trihydroxyphenyl)-3,11-dioxatricyclo[8.4.0.0²,⁷]Tetradeca-1(10),2(7),8-triene-5,8,13-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204092D          

 63 71  0  0  1  0            999 V2000
    2.7770   -1.7309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  2 21  1  1  0  0  0
  1 22  1  6  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
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 34 46  1  6  0  0  0
 33 47  1  6  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 50 54  1  0  0  0  0
 26 55  1  6  0  0  0
 25 56  1  6  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
 59 62  1  0  0  0  0
 58 63  1  0  0  0  0
M  END

     RDKit          3D

101109  0  0  0  0  0  0  0  0999 V2000
   -3.4767   -6.5671    3.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -5.4213    2.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4651   -4.1541    3.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   -3.0699    2.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223   -3.1647    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409   -1.9803    0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8441   -1.1156    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -1.3877    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3539   -0.3814    0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8957   -0.6952   -1.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7964   -2.6153   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282204092D          

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M  END
> <DATABASE_ID>
NP0056354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C3O[C@@H]([C@@H](O)[C@@H](C4=CC=C(O)C=C4O)C3=C(O)C([C@H]3[C@H](O)[C@H](OC4=C3C=CC(O)=C4)C3=CC(O)=C(O)C(O)=C3)=C2O[C@H]1C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O18/c46-18-2-4-20(24(49)12-18)32-34-38(58)35(33-21-5-3-19(47)13-31(21)61-42(40(33)60)16-8-26(51)36(56)27(52)9-16)44-22(14-30(55)41(62-44)15-1-6-23(48)25(50)7-15)45(34)63-43(39(32)59)17-10-28(53)37(57)29(54)11-17/h1-13,30,32-33,39-43,46-60H,14H2/t30-,32-,33-,39-,40-,41-,42+,43+/m0/s1

> <INCHI_KEY>
NCGZMTZZXZBFMM-LWTZECCASA-N

> <FORMULA>
C45H38O18

> <MOLECULAR_WEIGHT>
866.781

> <EXACT_MASS>
866.205814384

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
85.27329480600025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6S,12S,13S)-9-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-6-(2,4-dihydroxyphenyl)-12-(3,4-dihydroxyphenyl)-4-(3,4,5-trihydroxyphenyl)-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,7,9-triene-5,8,13-triol

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
4.436383012

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.942107132538558

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.441474552915714

> <JCHEM_PKA_STRONGEST_BASIC>
-6.011009349079804

> <JCHEM_POLAR_SURFACE_AREA>
331.14

> <JCHEM_REFRACTIVITY>
219.0163

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6S,12S,13S)-9-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-6-(2,4-dihydroxyphenyl)-12-(3,4-dihydroxyphenyl)-4-(3,4,5-trihydroxyphenyl)-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,7,9-triene-5,8,13-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.724  -5.898   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.344  -3.231   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.414  -7.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -8.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414  -9.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874  -9.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -8.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -7.232   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.564  -8.566   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.104 -11.233   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.184 -11.233   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.874  -4.565   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.746   6.105   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.564   4.771   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.564   7.438   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.516   7.438   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.056   4.771   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.564  -3.231   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.516  -0.564   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
CONECT    1    2    6   22                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9                                                            
CONECT   12    3   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20   14                                                            
CONECT   21    2                                                            
CONECT   22    1   23   31                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   56                                                  
CONECT   26   25   27   55                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   22   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34   47                                                  
CONECT   34   33   35   46                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   29                                                       
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41                                                            
CONECT   44   40                                                            
CONECT   45   39                                                            
CONECT   46   34                                                            
CONECT   47   33   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   47   53                                                  
CONECT   53   52                                                            
CONECT   54   50                                                            
CONECT   55   26                                                            
CONECT   56   25   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   59                                                            
CONECT   63   58                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₃₈O₁₈

Average Mass

866.7810 Da

Monoisotopic Mass

866.20581 Da

IUPAC Name

(4R,5S,6S,12S,13S)-9-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-6-(2,4-dihydroxyphenyl)-12-(3,4-dihydroxyphenyl)-4-(3,4,5-trihydroxyphenyl)-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,7,9-triene-5,8,13-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C3O[C@@H]([C@@H](O)[C@@H](C4=CC=C(O)C=C4O)C3=C(O)C([C@H]3[C@H](O)[C@H](OC4=C3C=CC(O)=C4)C3=CC(O)=C(O)C(O)=C3)=C2O[C@H]1C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C45H38O18/c46-18-2-4-20(24(49)12-18)32-34-38(58)35(33-21-5-3-19(47)13-31(21)61-42(40(33)60)16-8-26(51)36(56)27(52)9-16)44-22(14-30(55)41(62-44)15-1-6-23(48)25(50)7-15)45(34)63-43(39(32)59)17-10-28(53)37(57)29(54)11-17/h1-13,30,32-33,39-43,46-60H,14H2/t30-,32-,33-,39-,40-,41-,42+,43+/m0/s1

InChI Key

NCGZMTZZXZBFMM-LWTZECCASA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Acacia mearnsii	Plant	KNApSAcK

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	3.41	ALOGPS
logP	4.44	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.44	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	331.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	219.02 m³·mol⁻¹	ChemAxon
Polarizability	85.27 Å³	ChemAxon
Number of Rings	9	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

163184578

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin] (NP0056354)

MOL for NP0056354 (Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin])

3D MOL for NP0056354 (Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin])

3D SDF for NP0056354 (Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin])

3D-SDF for NP0056354 (Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin])

PDB for NP0056354 (Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin])

3D PDB for NP0056354 (Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin])

SMILES for NP0056354 (Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin])

INCHI for NP0056354 (Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin])

Structure for NP0056354 (Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin])

3D Structure for NP0056354 (Robinetinidol-(4alpha->8)-[7,8-dihydro-8-(2,4-dihydroxyphenyl)-7-hydroxy-6-(3,4,5-trihydroxyphenyl)-6H-pyrano[2,3-f]catechin])