NP-MRD: Showing NP-Card for 20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one (NP0318603)

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Record Information

Version

2.0

Created at

2022-09-11 19:11:57 UTC

Updated at

2022-09-11 19:11:58 UTC

NP-MRD ID

NP0318603

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one

Description

20-(2,4-Dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]Dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one belongs to the class of organic compounds known as 6-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 6-position. 20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one is found in Morus cathayana. 20-(2,4-Dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]Dotriaconta-2,4(16),8(13),9,11,17,22(27),23,25,30-decaen-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507262D          

 51 59  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  9 61  1  0
 27 68  1  6
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  6
 51 85  1  1
 38 79  1  0
 37 78  1  0
 35 77  1  0
 34 76  1  0
 43 80  1  0
 44 81  1  0
 46 82  1  0
 47 83  1  0
 49 84  1  0
 13 62  1  0
 18 63  1  0
 21 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
M  END


  Mrv1533004161507262D          

 51 59  0  0  0  0            999 V2000
    6.2416   -4.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8609   -4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6984   -3.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176   -2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   -2.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097   -2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -2.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -2.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915   -2.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -1.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   -0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058   -0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    0.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781   -1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0873   -0.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8355   -0.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056   -1.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6100   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350   -2.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1896   -2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3646   -2.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9601   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -3.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910   -4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -5.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -4.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -3.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426   -4.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
  9 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  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
 40 41  2  0  0  0  0
  5 41  1  0  0  0  0
 35 41  1  0  0  0  0
 22 42  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318603

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC12OC3=CC4=C(C5C=C(C)CC6C5C(OC5=CC(O)=CC=C65)(O4)C4=CC=C(O)C=C4O)C(O)=C3C(=O)C1(O)OC1=CC(O)=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C40H34O11/c1-18(2)10-11-38-27-9-6-22(43)16-30(27)51-40(38,47)37(46)34-32(48-38)17-31-33(36(34)45)25-13-19(3)12-24-23-7-4-21(42)15-29(23)49-39(50-31,35(24)25)26-8-5-20(41)14-28(26)44/h4-10,13-17,24-25,35,41-45,47H,11-12H2,1-3H3

> <INCHI_KEY>
QMGLDLTUYZARMJ-UHFFFAOYSA-N

> <FORMULA>
C40H34O11

> <MOLECULAR_WEIGHT>
690.701

> <EXACT_MASS>
690.210111915

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
72.00195155698722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
7.957469088999998

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.550089227530169

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.958149653767922

> <JCHEM_PKA_STRONGEST_BASIC>
-4.717589517057956

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
184.9401

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      11.651  -8.551   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.807  -7.533   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.504  -6.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.660  -5.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.356  -3.496   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.100  -4.387   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.701  -3.745   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.445  -4.636   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.045  -3.994   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.789  -4.885   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.389  -4.243   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.133  -5.134   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.733  -4.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.477  -5.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.078  -4.741   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.178  -5.632   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.066  -3.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.190  -2.317   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.590  -2.959   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.846  -2.068   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.702  -0.534   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.958   0.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.357  -0.285   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.501  -1.819   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.245  -2.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.901  -2.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.157  -1.569   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.013  -0.036   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.557  -2.212   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.813  -1.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.669   0.213   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.212  -1.962   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.230  -0.423   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.626  -1.352   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.644  -2.508   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.184  -2.525   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.939  -3.867   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.479  -3.884   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.154  -5.192   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.614  -5.175   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.859  -3.833   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.814   1.890   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.533  -5.776   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.933  -6.418   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.077  -7.952   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.821  -8.843   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.964 -10.376   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.421  -8.201   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.277  -6.667   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.877  -6.025   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.266  -8.025   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   32   41                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   25   43                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   11   20                                                  
CONECT   26   24    9   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    7   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    5   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    5   35                                                  
CONECT   42   22                                                            
CONECT   43   11   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   43   50                                                  
CONECT   50   49                                                            
CONECT   51    2                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₄O₁₁

Average Mass

690.7010 Da

Monoisotopic Mass

690.21011 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC12OC3=CC4=C(C5C=C(C)CC6C5C(OC5=CC(O)=CC=C65)(O4)C4=CC=C(O)C=C4O)C(O)=C3C(=O)C1(O)OC1=CC(O)=CC=C21

InChI Identifier

InChI=1S/C40H34O11/c1-18(2)10-11-38-27-9-6-22(43)16-30(27)51-40(38,47)37(46)34-32(48-38)17-31-33(36(34)45)25-13-19(3)12-24-23-7-4-21(42)15-29(23)49-39(50-31,35(24)25)26-8-5-20(41)14-28(26)44/h4-10,13-17,24-25,35,41-45,47H,11-12H2,1-3H3

InChI Key

QMGLDLTUYZARMJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Morus cathayana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavans

Alternative Parents

Substituents

Pyranoflavonoid
3-prenylated flavan
6-prenylated flavan
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Pyranochromene
Chromone
Chromane
Benzopyran
1-benzopyran
Coumaran
Aryl ketone
Resorcinol
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Ketal
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Hemiacetal
Polyol
Acetal
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.02	ALOGPS
logP	7.96	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	7.96	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	184.94 m³·mol⁻¹	ChemAxon
Polarizability	72 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one (NP0318603)

MOL for NP0318603 (20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one)

3D MOL for NP0318603 (20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one)

3D SDF for NP0318603 (20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one)

3D-SDF for NP0318603 (20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one)

PDB for NP0318603 (20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one)

3D PDB for NP0318603 (20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one)

SMILES for NP0318603 (20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one)

INCHI for NP0318603 (20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one)

Structure for NP0318603 (20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one)

3D Structure for NP0318603 (20-(2,4-dihydroxyphenyl)-3,6,10,24-tetrahydroxy-30-methyl-14-(3-methylbut-2-en-1-yl)-7,15,19,21-tetraoxaoctacyclo[18.11.1.0²,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,²⁷.0²⁸,³²]dotriaconta-2(18),3,8,10,12,16,22,24,26,30-decaen-5-one)