NP-MRD: Showing NP-Card for Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol (NP0056329)

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Record Information

Version

2.0

Created at

2022-04-28 02:08:32 UTC

Updated at

2022-04-28 02:08:32 UTC

NP-MRD ID

NP0056329

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol

Description

Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol is found in Acacia mearnsii . Based on a literature review very few articles have been published on (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-8-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204082D          

 81 92  0  0  1  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8053   -1.3281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5198   -1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3764   -2.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6161    0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -2.4750    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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 12  8  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 13 31  1  6  0  0  0
  3 32  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
  2 40  1  1  0  0  0
  1 41  1  1  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 42 47  1  0  0  0  0
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 49 50  2  0  0  0  0
 41 50  1  0  0  0  0
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 53 54  1  0  0  0  0
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M  END

     RDKit          3D

131142  0  0  0  0  0  0  0  0999 V2000
    1.6899    2.8847   -5.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    2.4693   -3.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    1.1601   -3.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    0.7468   -2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.7098   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.0132   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    3.4322   -3.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    4.0123   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    3.6927    0.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5605    3.5169    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3572    3.1203   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159    2.9539   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299    3.1854    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    3.0319    0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5655    3.5873    1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1479    3.8248    2.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    3.7451    1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9980    6.4893   -2.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3381    3.1312    0.5466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1948    3.1449   -0.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    0.2221   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    1.0088   -0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282204082D          

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 42 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 49  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  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
 60 62  1  0  0  0  0
 54 63  1  6  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 63 68  1  0  0  0  0
 67 69  1  0  0  0  0
 66 70  1  0  0  0  0
 53 71  1  1  0  0  0
 48 72  1  0  0  0  0
 45 73  1  6  0  0  0
 44 74  1  6  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 74 79  1  0  0  0  0
 78 80  1  0  0  0  0
 77 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056329

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O)C([C@H]3[C@H](O)[C@H](OC4=C3C=CC(O)=C4)C3=CC=C(O)C(O)=C3)=C(O)C([C@@H]3[C@H](O)[C@H](OC4=C3C=C([C@@H]3[C@H](O)[C@H](OC5=C3C=CC(O)=C5)C3=CC=C(O)C(O)=C3)C(O)=C4)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C60H50O21/c61-26-5-7-28-43(17-26)78-57(23-2-10-34(64)39(69)14-23)53(75)46(28)30-19-31-45(21-37(30)67)80-59(25-4-12-36(66)41(71)16-25)55(77)48(31)50-52(74)49(51(73)32-20-42(72)56(81-60(32)50)22-1-9-33(63)38(68)13-22)47-29-8-6-27(62)18-44(29)79-58(54(47)76)24-3-11-35(65)40(70)15-24/h1-19,21,42,46-48,53-59,61-77H,20H2/t42-,46-,47+,48-,53+,54+,55+,56-,57-,58-,59-/m1/s1

> <INCHI_KEY>
VXLNEWGFXZSMQE-KRDUQYTBSA-N

> <FORMULA>
C60H50O21

> <MOLECULAR_WEIGHT>
1107.039

> <EXACT_MASS>
1106.28445863

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
111.64104410001978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-8-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
6.667716975333333

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.03126802012814

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.605401531977614

> <JCHEM_PKA_STRONGEST_BASIC>
-6.290588871300849

> <JCHEM_POLAR_SURFACE_AREA>
380.83000000000004

> <JCHEM_REFRACTIVITY>
285.5819

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-8-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-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      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.370  -2.479   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.704  -3.249   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.036  -3.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.036  -4.789   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.703  -5.559   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.631  -4.789   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.631  -3.249   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.703  -2.479   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.965  -2.479   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.965  -5.559   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.017   0.414   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.965  11.719   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
CONECT    1    2    6   41                                                  
CONECT    2    1    3   40                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9                                                            
CONECT   12    8   13   17                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20                                                            
CONECT   23   14   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   13                                                            
CONECT   32    3   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36                                                            
CONECT   39   35                                                            
CONECT   40    2                                                            
CONECT   41    1   42   50                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   74                                                  
CONECT   45   44   46   73                                                  
CONECT   46   45   47                                                       
CONECT   47   46   42   48                                                  
CONECT   48   47   49   72                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   41   51                                                  
CONECT   51   50                                                            
CONECT   52   49   53   57                                                  
CONECT   53   52   54   71                                                  
CONECT   54   53   55   63                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   52   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60   56                                                       
CONECT   62   60                                                            
CONECT   63   54   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   70                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67   63                                                       
CONECT   69   67                                                            
CONECT   70   66                                                            
CONECT   71   53                                                            
CONECT   72   48                                                            
CONECT   73   45                                                            
CONECT   74   44   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   81                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78   74                                                       
CONECT   80   78                                                            
CONECT   81   77                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  184    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₅₀O₂₁

Average Mass

1107.0390 Da

Monoisotopic Mass

1106.28446 Da

IUPAC Name

(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-8-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O)C([C@H]3[C@H](O)[C@H](OC4=C3C=CC(O)=C4)C3=CC=C(O)C(O)=C3)=C(O)C([C@@H]3[C@H](O)[C@H](OC4=C3C=C([C@@H]3[C@H](O)[C@H](OC5=C3C=CC(O)=C5)C3=CC=C(O)C(O)=C3)C(O)=C4)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C60H50O21/c61-26-5-7-28-43(17-26)78-57(23-2-10-34(64)39(69)14-23)53(75)46(28)30-19-31-45(21-37(30)67)80-59(25-4-12-36(66)41(71)16-25)55(77)48(31)50-52(74)49(51(73)32-20-42(72)56(81-60(32)50)22-1-9-33(63)38(68)13-22)47-29-8-6-27(62)18-44(29)79-58(54(47)76)24-3-11-35(65)40(70)15-24/h1-19,21,42,46-48,53-59,61-77H,20H2/t42-,46-,47+,48-,53+,54+,55+,56-,57-,58-,59-/m1/s1

InChI Key

VXLNEWGFXZSMQE-KRDUQYTBSA-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	4.66	ALOGPS
logP	6.67	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	380.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	285.58 m³·mol⁻¹	ChemAxon
Polarizability	111.64 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163184593

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol (NP0056329)

MOL for NP0056329 (Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol)

3D MOL for NP0056329 (Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol)

3D SDF for NP0056329 (Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol)

3D-SDF for NP0056329 (Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol)

PDB for NP0056329 (Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol)

3D PDB for NP0056329 (Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol)

SMILES for NP0056329 (Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol)

INCHI for NP0056329 (Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol)

Structure for NP0056329 (Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol)

3D Structure for NP0056329 (Fisetinidol-(4beta->6)-fisetinidol-(4beta->8)-catechin-(6->4alpha)-fisetinidol)