NP-MRD: Showing NP-Card for 4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0269130)

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Record Information

Version

2.0

Created at

2022-09-08 14:29:06 UTC

Updated at

2022-09-08 14:29:06 UTC

NP-MRD ID

NP0269130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

Description

4,5-Dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. 4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate is found in Astragalus armatus. 4,5-Dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505532D          

 67 75  0  0  0  0            999 V2000
   -2.9120   -2.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -0.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4643    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7193    4.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5438    4.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4974    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6264    1.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4128    2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773    1.6228    0.0000 O   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
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 14 44  1  0  0  0  0
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 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 47 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
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 59 62  1  0  0  0  0
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 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 57 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

     RDKit          3D

145153  0  0  0  0  0  0  0  0999 V2000
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   -9.5763   -0.0085    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0631    1.2512    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2800    1.8768    1.4216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0757    2.5662    0.9873 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201505532D          

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 64 66  1  0  0  0  0
 57 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C(O)COC1OC1CCC23CC22CCC4(C)C(C(O)CC4(C)C2CC(OC2OCC(O)C(O)C2O)C3C1(C)C)C1(C)CCC(O1)C(C)(C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O19/c1-21(50)62-36-31(55)24(53)19-61-41(36)65-28-10-12-48-20-47(48)14-13-44(6)37(46(8)11-9-29(66-46)43(4,5)67-40-35(59)33(57)32(56)26(17-49)64-40)22(51)16-45(44,7)27(47)15-25(38(48)42(28,2)3)63-39-34(58)30(54)23(52)18-60-39/h22-41,49,51-59H,9-20H2,1-8H3

> <INCHI_KEY>
RHZODOGMZMIBHV-UHFFFAOYSA-N

> <FORMULA>
C48H78O19

> <MOLECULAR_WEIGHT>
959.133

> <EXACT_MASS>
958.513730292

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
101.76063514712428

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-1.0109183236666643

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.354287772231277

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.874526548377105

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806214224815

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
230.1824000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -5.436  -4.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.912  -2.895   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.905  -1.718   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.396  -2.624   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.873  -1.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.866   0.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.382  -0.270   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.343   1.450   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.335   2.627   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.827   1.721   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.834   0.544   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.122  -6.520   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.638  -6.249   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.631  -7.427   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.108  -8.875   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.101 -10.052   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.592  -9.146   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.069 -10.594   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.599  -7.969   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.083  -8.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.326  -0.357   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.908   1.523   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.277   3.018   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.813   3.129   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.393   1.703   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.625   4.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.933   3.624   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.318   5.250   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.438   5.745   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.978   5.695   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      15.791   7.003   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      17.330   6.953   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.143   8.261   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      19.682   8.211   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      18.056   5.595   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      19.595   5.545   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      17.243   4.287   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      17.969   2.929   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      15.704   4.337   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      14.891   3.029   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   43                                             
CONECT   18   17   19                                                       
CONECT   19   18   17   20   30                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   28                                             
CONECT   23   22                                                            
CONECT   24   22   25   47                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   19   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34   42                                                  
CONECT   42   41                                                            
CONECT   43   32   17   44                                                  
CONECT   44   43   14   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   24   48   49   52                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53   57                                                       
CONECT   57   56   58   66                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   57   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  150    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl}oxy)oxan-3-yl acetic acid	Generator
4,5-Dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₈H₇₈O₁₉

Average Mass

959.1330 Da

Monoisotopic Mass

958.51373 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C(O)COC1OC1CCC23CC22CCC4(C)C(C(O)CC4(C)C2CC(OC2OCC(O)C(O)C2O)C3C1(C)C)C1(C)CCC(O1)C(C)(C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C48H78O19/c1-21(50)62-36-31(55)24(53)19-61-41(36)65-28-10-12-48-20-47(48)14-13-44(6)37(46(8)11-9-29(66-46)43(4,5)67-40-35(59)33(57)32(56)26(17-49)64-40)22(51)16-45(44,7)27(47)15-25(38(48)42(28,2)3)63-39-34(58)30(54)23(52)18-60-39/h22-41,49,51-59H,9-20H2,1-8H3

InChI Key

RHZODOGMZMIBHV-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
Astragalus armatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
8-hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Benzenoid
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Hydrocarbon derivative
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	0.19	ALOGPS
logP	-1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	293.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	230.18 m³·mol⁻¹	ChemAxon
Polarizability	101.76 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	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

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 4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0269130)

MOL for NP0269130 (4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D MOL for NP0269130 (4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D SDF for NP0269130 (4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D-SDF for NP0269130 (4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

PDB for NP0269130 (4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D PDB for NP0269130 (4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

SMILES for NP0269130 (4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

INCHI for NP0269130 (4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

Structure for NP0269130 (4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D Structure for NP0269130 (4,5-dihydroxy-2-({14-hydroxy-7,7,12,16-tetramethyl-15-[2-methyl-5-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)oxolan-2-yl]-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)