NP-MRD: Showing NP-Card for 1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate (NP0192747)

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Record Information

Version

2.0

Created at

2022-09-04 10:01:53 UTC

Updated at

2022-09-04 10:01:53 UTC

NP-MRD ID

NP0192747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate

Description

5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone, also known as HPH CPD, belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone has been detected, but not quantified in, herbs and spices. 1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate is found in Physalis peruviana. This could make 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241214392D          

 48 53  0  0  0  0            999 V2000
   -2.1265   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7281    0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2200   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386    2.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -2.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6992   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7049    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5579   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2735   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7049   -0.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1293    1.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 17  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 18 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  2  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 26 46  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   -3.0904   -2.2473    3.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -0.8426    3.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -0.1474    4.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716   -0.3309    2.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    0.9900    1.8768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4257    1.6888    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.0785    0.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0707    0.2188    0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4963   -1.3442   -1.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4017   -0.2609    0.7762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9749   -1.5708    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711    0.7289    0.9418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6964    0.4545    2.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095    0.4186   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -0.1292   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -1.3782   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -1.9587    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -0.9366    0.7801 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2075    1.4218    1.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    1.3772    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.0224    0.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
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 18 65  1  1
 19 66  1  0
M  END


  Mrv0541 02241214392D          

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   -1.4121    0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6992   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -1.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7049    1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    0.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0719    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    1.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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  4  5  1  0  0  0  0
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 39 40  1  0  0  0  0
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 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(CC2=CCC3C(CCC4(C)C(CCC34O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O12/c1-17-13-27(48-31(42)18(17)2)35(6,43)25-10-12-36(44)23-8-7-20-14-21(46-32-30(41)29(40)28(39)24(16-37)47-32)15-26(45-19(3)38)34(20,5)22(23)9-11-33(25,36)4/h7,21-30,32,37,39-41,43-44H,8-16H2,1-6H3

> <INCHI_KEY>
ACXRDVCAKSUCPM-UHFFFAOYSA-N

> <FORMULA>
C36H54O12

> <MOLECULAR_WEIGHT>
678.8068

> <EXACT_MASS>
678.361527192

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
74.42553671626128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.9353957026666662

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.077364449267233

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194209517721218

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428925015

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
171.50490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.969  -1.972   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.969  -3.513   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.636  -4.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.305  -3.513   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.305  -1.972   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.636  -1.204   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.028  -4.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.359  -3.513   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.359  -1.972   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.028  -1.204   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.687  -1.204   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.687   0.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.359   1.096   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.028   0.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.144  -1.676   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.041  -0.435   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.144   0.800   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.622   2.265   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.591   3.411   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.130   2.583   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.158   1.438   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.663   1.754   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.141   3.215   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.113   4.361   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.605   4.043   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.636   0.330   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.305  -4.284   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.305  -0.435   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.687  -2.745   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.687   1.872   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.132   2.663   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.649   3.534   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.591   5.826   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.694   0.605   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.641  -3.513   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.641  -1.972   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.977  -1.201   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.313  -1.972   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.313  -3.513   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.977  -4.284   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.977  -5.826   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.649  -4.284   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.649  -1.201   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.977   0.340   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.468   0.739   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.972   1.101   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.975   2.642   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.305   0.328   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5   26                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   29                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18                                                  
CONECT   18   17   19   20   31                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   33                                                  
CONECT   25   20   24                                                       
CONECT   26    6   46                                                       
CONECT   27    2   35                                                       
CONECT   28    5                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   22                                                            
CONECT   35   27   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44                                                            
CONECT   46   26   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
5-Hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanone	HMDB
HPH CPD	HMDB
14-[1-(4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetic acid	Generator

Chemical Formula

C₃₆H₅₄O₁₂

Average Mass

678.8068 Da

Monoisotopic Mass

678.36153 Da

IUPAC Name

14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

Traditional Name

14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-11-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(CC2=CCC3C(CCC4(C)C(CCC34O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H54O12/c1-17-13-27(48-31(42)18(17)2)35(6,43)25-10-12-36(44)23-8-7-20-14-21(46-32-30(41)29(40)28(39)24(16-37)47-32)15-26(45-19(3)38)34(20,5)22(23)9-11-33(25,36)4/h7,21-30,32,37,39-41,43-44H,8-16H2,1-6H3

InChI Key

ACXRDVCAKSUCPM-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
Physalis peruviana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Methoxyphenol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Beta-hydroxy ketone
Ketone
Secondary alcohol
Ether
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.1	ALOGPS
logP	0.94	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	171.5 m³·mol⁻¹	ChemAxon
Polarizability	74.43 Å³	ChemAxon
Number of Rings	6	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

HMDB0029524

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000664

KNApSAcK ID

Not Available

Chemspider ID

4476840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318228

PDB ID

Not Available

ChEBI ID

1030794

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate (NP0192747)

MOL for NP0192747 (1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D MOL for NP0192747 (1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D SDF for NP0192747 (1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D-SDF for NP0192747 (1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

PDB for NP0192747 (1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D PDB for NP0192747 (1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

SMILES for NP0192747 (1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

INCHI for NP0192747 (1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

Structure for NP0192747 (1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)

3D Structure for NP0192747 (1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-3a-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9-yl acetate)