NP-MRD: Showing NP-Card for 4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+ (NP0040925)

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Record Information

Version

2.0

Created at

2021-06-20 22:57:46 UTC

Updated at

2021-06-30 00:15:09 UTC

NP-MRD ID

NP0040925

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+

Provided By

JEOL Database JEOL Logo

Description

4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+ is found in Epimedium pubescens. 4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+ was first documented in 2011 (Tu, F., et al.). Based on a literature review very few articles have been published on 3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100573D          

 88 92  0  0  0  0            999 V2000
    3.6900   -5.8334   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -5.1701    0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -4.2972    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -4.0472   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -3.1168    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -2.4247    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -1.4331    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -1.9827    1.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104   -1.1585    2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793   -1.7568    2.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -3.2472    2.0063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2016   -3.6290    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -4.0638   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6538   -4.2347    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1067   -0.1231    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    0.3881    1.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0656   -4.2746   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6483    2.6510    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    1.4045   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6773    3.9534    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2691   -4.4959    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
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M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    3.6900   -5.8334   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -5.1701    0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -4.2972    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -4.0472   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -3.1168    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -2.4247    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100573D          

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M  END
> <DATABASE_ID>
NP0040925

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C([H])C(O[H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O15/c1-12(2)6-8-16-17(34)11-19(36)21-24(39)30(28(46-29(16)21)15-7-9-20(43-5)18(35)10-15)47-33-31(26(41)23(38)14(4)45-33)48-32-27(42)25(40)22(37)13(3)44-32/h6-7,9-11,13-14,22-23,25-27,31-38,40-42H,8H2,1-5H3/t13-,14-,22-,23-,25+,26+,27+,31+,32-,33-/m0/s1

> <INCHI_KEY>
RPXAKNMZCAHUJS-MZUTXMFJSA-N

> <FORMULA>
C33H40O15

> <MOLECULAR_WEIGHT>
676.668

> <EXACT_MASS>
676.236720588

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
67.9362806508649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.0526100470000004

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.911166493374994

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.20837092523897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
167.3265

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    3.6900   -5.8334   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5715   -4.0472   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6444   -2.4247    1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -1.4331    1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1594   -3.2472    2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -3.6290    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2544   -4.0638   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4625    1.0616    0.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0100    3.2155   -1.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4075    1.9892   -3.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    4.2378   -3.5566 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3640    3.9799   -4.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    5.1916   -2.7565 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.9705   -5.2772    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640   -3.9710    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456   -3.6031   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426   -3.7820   -2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -5.4610   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -4.2746   -1.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9669   -0.7831    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    1.0875    2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    2.6510    2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    1.4045   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -0.5387    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    0.0187   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.4880   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2531    2.0369   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6773    3.9534    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5034    2.4198   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2691   -4.4959    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
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 15 62  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.690  -5.833  -0.855  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.665  -5.170   0.404  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.630  -4.297   0.616  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.571  -4.047  -0.256  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.583  -3.117   0.093  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.644  -2.425   1.311  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.389  -1.433   1.643  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.649  -1.983   1.785  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.710  -1.159   2.078  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.979  -1.757   2.209  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.159  -3.247   2.006  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.202  -3.629   0.549  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.254  -4.064  -0.172  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.654  -4.235   0.351  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.094  -4.414  -1.629  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.074  -0.929   2.503  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.315  -1.487   2.635  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.921   0.448   2.671  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.660   1.019   2.538  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.582   2.374   2.713  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.554   0.219   2.240  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.214   0.803   2.086  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.031   2.010   2.228  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.107  -0.123   1.742  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.168   0.388   1.584  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.276   1.192   0.398  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.973   0.477  -0.635  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.326   0.147  -0.296  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.921  -0.607  -1.480  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.142   1.403   0.038  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.463   1.062   0.474  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.441   2.194   1.149  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.213   3.383   1.411  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.991   2.520   0.748  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.049   3.462  -0.342  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.797   4.072  -0.658  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.010   3.216  -1.468  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.546   2.943  -2.761  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.408   1.989  -3.473  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.748   4.238  -3.557  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.364   3.980  -4.823  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.641   5.192  -2.757  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.719   6.447  -3.461  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.071   5.422  -1.355  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.130   6.207  -1.450  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.699  -2.686   2.191  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.674  -3.611   1.835  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.699  -3.837   2.714  0.00  0.00           O+0
HETATM   49  H   UNK     0       2.818  -6.485  -0.973  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.764  -5.116  -1.679  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.583  -6.465  -0.882  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.483  -4.550  -1.213  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.231  -2.925  -0.604  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.323  -3.779   2.479  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.036  -3.606   2.554  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.237  -3.550   0.048  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.971  -5.277   0.241  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.764  -3.971   1.404  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.346  -3.603  -0.217  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.743  -3.782  -2.244  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.364  -5.461  -1.799  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.066  -4.275  -1.979  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.967  -0.783   2.787  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.768   1.087   2.902  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.648   2.651   2.580  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.288   1.405  -0.018  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.327  -0.539   0.560  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.924   0.019  -2.379  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.313  -1.488  -1.714  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.944  -0.937  -1.276  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.253   2.037  -0.850  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.828   1.893   0.837  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.460   1.614   2.080  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.677   3.953   1.989  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.510   3.011   1.603  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.232   4.270   0.261  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.503   2.420  -2.643  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.028   1.697  -4.456  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.554   1.083  -2.875  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.396   2.446  -3.598  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.217   4.718  -3.760  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.547   4.861  -5.203  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.660   4.787  -2.707  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.469   6.939  -3.078  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.783   6.015  -0.771  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.008   6.827  -2.194  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.776  -2.172   3.144  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.269  -4.496   2.272  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1                                                       
CONECT    3   47    4    2                                                  
CONECT    4    3    5   52                                                  
CONECT    5    4    6   53                                                  
CONECT    6    7   46    5                                                  
CONECT    7   24    8    6                                                  
CONECT    8    9    7                                                       
CONECT    9   10   21    8                                                  
CONECT   10    9   16   11                                                  
CONECT   11   10   12   54   55                                             
CONECT   12   11   13   56                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   57   58   59                                             
CONECT   15   13   60   61   62                                             
CONECT   16   10   18   17                                                  
CONECT   17   16   63                                                       
CONECT   18   16   19   64                                                  
CONECT   19   20   18   21                                                  
CONECT   20   19   65                                                       
CONECT   21    9   22   19                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22    7   25                                                  
CONECT   25   26   24                                                       
CONECT   26   27   34   25   66                                             
CONECT   27   28   26                                                       
CONECT   28   30   27   29   67                                             
CONECT   29   28   68   69   70                                             
CONECT   30   32   28   31   71                                             
CONECT   31   30   72                                                       
CONECT   32   34   30   33   73                                             
CONECT   33   32   74                                                       
CONECT   34   32   26   35   75                                             
CONECT   35   36   34                                                       
CONECT   36   37   44   35   76                                             
CONECT   37   38   36                                                       
CONECT   38   40   37   39   77                                             
CONECT   39   38   78   79   80                                             
CONECT   40   42   38   41   81                                             
CONECT   41   40   82                                                       
CONECT   42   44   40   43   83                                             
CONECT   43   42   84                                                       
CONECT   44   42   36   45   85                                             
CONECT   45   44   86                                                       
CONECT   46    6   47   87                                                  
CONECT   47   46    3   48                                                  
CONECT   48   47   88                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   26                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   36                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   48                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₅

Average Mass

676.6680 Da

Monoisotopic Mass

676.23672 Da

IUPAC Name

3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C([H])C(O[H])=C(OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C33H40O15/c1-12(2)6-8-16-17(34)11-19(36)21-24(39)30(28(46-29(16)21)15-7-9-20(43-5)18(35)10-15)47-33-31(26(41)23(38)14(4)45-33)48-32-27(42)25(40)22(37)13(3)44-32/h6-7,9-11,13-14,22-23,25-27,31-38,40-42H,8H2,1-5H3/t13-,14-,22-,23-,25+,26+,27+,31+,32-,33-/m0/s1

InChI Key

RPXAKNMZCAHUJS-MZUTXMFJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Epimedium pubescens	JEOL database	Tu, F., et al, Chem. Pharm. Bull. 59, 1317 (2011)

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	1.77	ALOGPS
logP	2.05	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	167.33 m³·mol⁻¹	ChemAxon
Polarizability	67.94 Å³	ChemAxon
Number of Rings	5	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

54753671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tu, F., et al. (2011). Tu, F., et al, Chem. Pharm. Bull. 59, 1317 (2011). Chem. Pharm. Bull..

Showing NP-Card for 4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+ (NP0040925)

MOL for NP0040925 (4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+)

3D MOL for NP0040925 (4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+)

3D SDF for NP0040925 (4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+)

3D-SDF for NP0040925 (4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+)

PDB for NP0040925 (4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+)

3D PDB for NP0040925 (4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+)

SMILES for NP0040925 (4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+)

INCHI for NP0040925 (4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+)

Structure for NP0040925 (4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+)

3D Structure for NP0040925 (4'-methoxyl-3',5,7-trihydroxyl-8-(3,3-dimethylallyl)-flavonol 3-O-alpha-L+)