NP-MRD: Showing NP-Card for Oleracein C (NP0044058)

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Record Information

Version

1.0

Created at

2021-11-12 23:47:40 UTC

Updated at

2021-11-26 17:44:58 UTC

NP-MRD ID

NP0044058

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oleracein C

Description

Oleracein C belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Oleracein C is found in Portulaca oleracea. It was first documented in 2005 (PMID: 16203019). Based on a literature review a significant number of articles have been published on Oleracein C (PMID: 31398846) (PMID: 34662767) (PMID: 32691626) (PMID: 33466382).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100472D          

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M  END

     RDKit          3D

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M  END


  Mrv1652311132100472D          

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   -5.2824   -0.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -2.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1784   -2.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -2.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
  4 21  1  0  0  0  0
  1 22  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  1  0  0  0
 34 47  1  0  0  0  0
 24 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0044058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)N3[C@@H](CC4=CC(O)=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C34)C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H35NO16/c32-10-19-22(36)24(38)26(40)29(46-19)44-14-4-1-12(2-5-14)3-6-21(35)31-15-9-18(17(34)8-13(15)7-16(31)28(42)43)45-30-27(41)25(39)23(37)20(11-33)47-30/h1-6,8-9,16,19-20,22-27,29-30,32-34,36-41H,7,10-11H2,(H,42,43)/b6-3+/t16-,19+,20+,22+,23+,24-,25-,26+,27+,29+,30+/m0/s1

> <INCHI_KEY>
FDKIQKZQSBQELL-DBIVONCISA-N

> <FORMULA>
C30H35NO16

> <MOLECULAR_WEIGHT>
665.601

> <EXACT_MASS>
665.195584051

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.19290130023467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]-2,3-dihydro-1H-indole-2-carboxylic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-2.2825498229999983

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.63378303649823

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2701198915887346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953659137347

> <JCHEM_POLAR_SURFACE_AREA>
276.59999999999997

> <JCHEM_REFRACTIVITY>
153.8241

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.250  -4.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.726  -5.798   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.232  -6.118   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.708  -7.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.215  -7.903   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.245  -6.759   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.751  -7.079   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.782  -5.934   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.288  -6.255   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -12.319  -5.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.825  -5.430   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -14.855  -4.286   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -11.843  -3.646   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.873  -2.501   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.336  -3.325   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.861  -1.861   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.306  -4.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.800  -4.150   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.769  -5.294   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.263  -4.974   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.287  -5.158   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.483  -2.637   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.483   0.031   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.531  -5.153   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.865  -7.463   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.199  -6.693   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.198  -9.003   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.530  -7.463   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
CONECT    1    2   22   23                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20    4                                                       
CONECT   22    1                                                            
CONECT   23    1   24   27                                                  
CONECT   24   23   25   47                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   34   24                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₅NO₁₆

Average Mass

665.6010 Da

Monoisotopic Mass

665.19558 Da

IUPAC Name

(2S)-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-[(2E)-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]-2,3-dihydro-1H-indole-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C(=O)N3[C@@H](CC4=CC(O)=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C34)C(O)=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C30H35NO16/c32-10-19-22(36)24(38)26(40)29(46-19)44-14-4-1-12(2-5-14)3-6-21(35)31-15-9-18(17(34)8-13(15)7-16(31)28(42)43)45-30-27(41)25(39)23(37)20(11-33)47-30/h1-6,8-9,16,19-20,22-27,29-30,32-34,36-41H,7,10-11H2,(H,42,43)/b6-3+/t16-,19+,20+,22+,23+,24-,25-,26+,27+,29+,30+/m0/s1

InChI Key

FDKIQKZQSBQELL-DBIVONCISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-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
Portulaca oleracea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
N-acyl-l-alpha-amino acid
Cinnamic acid or derivatives
Indolecarboxylic acid
Indolecarboxylic acid derivative
O-glycosyl compound
Alpha-amino acid or derivatives
Indole or derivatives
Phenoxy compound
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Tertiary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Azacycle
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Alcohol
Primary alcohol
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	-0.8	ALOGPS
logP	-2.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.82 m³·mol⁻¹	ChemAxon
Polarizability	65.19 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

C00057615

Chemspider ID

10182419

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21574474

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Petropoulos SA, Fernandes A, Dias MI, Vasilakoglou IB, Petrotos K, Barros L, Ferreira ICFR: Nutritional Value, Chemical Composition and Cytotoxic Properties of Common Purslane (Portulaca oleracea L.) in Relation to Harvesting Stage and Plant Part. Antioxidants (Basel). 2019 Aug 8;8(8). pii: antiox8080293. doi: 10.3390/antiox8080293. [PubMed:31398846 ]
Xiang L, Xing D, Wang W, Wang R, Ding Y, Du L: Alkaloids from Portulaca oleracea L. Phytochemistry. 2005 Nov;66(21):2595-601. doi: 10.1016/j.phytochem.2005.08.011. Epub 2005 Oct 3. [PubMed:16203019 ]
Rai R, Kumar S, Singh KB, Khanka S, Singh Y, Arya KR, Kanojiya S, Maurya R, Singh D: Extract and fraction of Musa paradisiaca flower have osteogenic effect and prevent ovariectomy induced osteopenia. Phytomedicine. 2021 Dec;93:153750. doi: 10.1016/j.phymed.2021.153750. Epub 2021 Sep 14. [PubMed:34662767 ]
Gu Y, Leng A, Zhang W, Ying X, Stien D: A novel alkaloid from Portulaca oleracea L. and its anti-inflammatory activity. Nat Prod Res. 2020 Jul 21:1-6. doi: 10.1080/14786419.2020.1795855. [PubMed:32691626 ]
Fernandez-Poyatos MDP, Llorent-Martinez EJ, Ruiz-Medina A: Phytochemical Composition and Antioxidant Activity of Portulaca oleracea: Influence of the Steaming Cooking Process. Foods. 2021 Jan 5;10(1). pii: foods10010094. doi: 10.3390/foods10010094. [PubMed:33466382 ]

Showing NP-Card for Oleracein C (NP0044058)

MOL for NP0044058 (Oleracein C)

3D MOL for NP0044058 (Oleracein C)

3D SDF for NP0044058 (Oleracein C)

3D-SDF for NP0044058 (Oleracein C)

PDB for NP0044058 (Oleracein C)

3D PDB for NP0044058 (Oleracein C)

SMILES for NP0044058 (Oleracein C)

INCHI for NP0044058 (Oleracein C)

Structure for NP0044058 (Oleracein C)

3D Structure for NP0044058 (Oleracein C)