NP-MRD: Showing NP-Card for (1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate (NP0325696)

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Record Information

Version

2.0

Created at

2022-09-12 06:39:26 UTC

Updated at

2022-09-12 06:39:27 UTC

NP-MRD ID

NP0325696

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

Description

(2S,2'R)-2alpha,2'alpha-Bis(3,4,5-trihydroxyphenyl)-2beta,7'-epoxy-4beta,8'-bichroman-3alpha,3'alpha,5,5',7-pentol 3'-(3,4,5-trihydroxybenzoate) belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. (1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate is found in Morella rubra. Based on a literature review very few articles have been published on (2S,2'R)-2alpha,2'alpha-Bis(3,4,5-trihydroxyphenyl)-2beta,7'-epoxy-4beta,8'-bichroman-3alpha,3'alpha,5,5',7-pentol 3'-(3,4,5-trihydroxybenzoate).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208392D          

 55 62  0  0  1  0            999 V2000
    8.4807   -0.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758    1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    0.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0518   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -1.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    0.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3533    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6484    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3448    0.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
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  6 12  1  0  0  0  0
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M  END

     RDKit          3D

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  9 60  1  0
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  5 57  1  0
  5 58  1  0
  4 56  1  6
 48 79  1  0
 50 80  1  0
 52 81  1  0
 54 82  1  0
 55 83  1  0
 14 61  1  6
 16 62  1  0
 18 63  1  0
 20 64  1  0
 22 65  1  0
 23 66  1  0
 36 72  1  0
 38 73  1  0
 40 74  1  0
 42 75  1  0
 43 76  1  0
M  END


  Mrv1652309122208392D          

 55 62  0  0  1  0            999 V2000
    8.4807   -0.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758    1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    0.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0518   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -1.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    0.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3533    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6484    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    4.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773    3.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949    3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709    2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    0.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5014    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    1.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1644   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -3.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -4.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -4.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -4.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   -3.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -1.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -0.9113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5800   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2047    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9351    3.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6400    2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576    2.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6336    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448    0.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 15 23  1  0  0  0  0
 24 11  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 35 43  1  0  0  0  0
 34 44  1  0  0  0  0
 10 44  1  0  0  0  0
 34 45  1  0  0  0  0
 24 45  1  0  0  0  0
 45 46  1  1  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 47 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H]2C3=C(O)C=C(O)C=C3O[C@]1(OC1=CC(O)=C3C[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2/t26-,29-,33-,35-,37+/m1/s1

> <INCHI_KEY>
WXQMTHFXSUBUEQ-ZHHXLMAQSA-N

> <FORMULA>
C37H28O18

> <MOLECULAR_WEIGHT>
760.613

> <EXACT_MASS>
760.127564062

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
71.63460220371185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,13S,21R)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
4.568005336999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.6261432826268

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.96503665250318

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352822994

> <JCHEM_POLAR_SURFACE_AREA>
316.98

> <JCHEM_REFRACTIVITY>
183.92280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,13S,21R)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0      15.831  -0.031   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.842   1.509   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.515   2.289   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.175   1.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.163  -0.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.824  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.812  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.139  -3.090   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.472  -3.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.144  -2.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.156  -0.749   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.496   0.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.508   1.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.848   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.859   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.532   4.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.544   6.170   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.216   6.950   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.883   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.895   8.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.211   6.150   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.551   6.909   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.199   4.610   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.076   0.348   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.536   0.360   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.149   1.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.246   2.931   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.665   2.261   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.567   1.180   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.083   1.590   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.954  -0.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.439  -0.721   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.427  -2.261   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.507  -3.358   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.907  -4.776   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.835  -6.005   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.235  -7.423   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.163  -8.652   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.706  -7.612   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.106  -9.031   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.778  -6.383   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.250  -6.573   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.379  -4.965   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.047  -3.370   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.755  -1.701   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.549  -3.020   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.182   2.269   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.194   3.809   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.534   4.568   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.545   6.108   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.861   3.788   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      21.201   4.548   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      19.849   2.248   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      21.177   1.468   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      18.510   1.488   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15                                                       
CONECT   24   11   25   45                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   44   45                                             
CONECT   35   34   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   35                                                       
CONECT   44   34   10                                                       
CONECT   45   34   24   46                                                  
CONECT   46   45                                                            
CONECT   47    2   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₂₈O₁₈

Average Mass

760.6130 Da

Monoisotopic Mass

760.12756 Da

IUPAC Name

(1R,5R,6R,13S,21R)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

Traditional Name

(1R,5R,6R,13S,21R)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H]2C3=C(O)C=C(O)C=C3O[C@]1(OC1=CC(O)=C3C[C@@H](OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@H](OC3=C21)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C37H28O18/c38-14-7-17(40)27-24(8-14)54-37(13-5-22(45)32(49)23(46)6-13)35(50)29(27)28-25(55-37)10-16(39)15-9-26(52-36(51)12-3-20(43)31(48)21(44)4-12)33(53-34(15)28)11-1-18(41)30(47)19(42)2-11/h1-8,10,26,29,33,35,38-50H,9H2/t26-,29-,33-,35-,37+/m1/s1

InChI Key

WXQMTHFXSUBUEQ-ZHHXLMAQSA-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
Morella rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

A-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin gallate
Epigallocatechin
Catechin
Pyranoflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan-3-ol
Flavan
Pyranochromene
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Ketal
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.57	ChemAxon
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	316.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	183.92 m³·mol⁻¹	ChemAxon
Polarizability	71.63 Å³	ChemAxon
Number of Rings	8	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

101834719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate (NP0325696)

MOL for NP0325696 ((1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0325696 ((1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0325696 ((1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0325696 ((1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

PDB for NP0325696 ((1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0325696 ((1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0325696 ((1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0325696 ((1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

Structure for NP0325696 ((1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0325696 ((1r,5r,6r,13s,21r)-9,17,19,21-tetrahydroxy-5,13-bis(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-6-yl 3,4,5-trihydroxybenzoate)