NP-MRD: Showing NP-Card for Discopodinolide C (NP0331574)

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Record Information

Version

2.0

Created at

2023-04-04 00:12:40 UTC

Updated at

2024-09-03 04:16:09 UTC

NP-MRD ID

NP0331574

Natural Product DOI

https://doi.org/10.57994/0553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Discopodinolide C

Description

Discopodinolide C belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Discopodinolide C was first documented in 2023 (PMID: 36965582). Based on a literature review very few articles have been published on Discopodinolide C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304042302122D          

 38 44  0  0  1  0            999 V2000
   -5.0108    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628    2.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1148    3.1084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8599    3.8931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6049    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529    4.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5009    3.4515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6939    3.6230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1788    4.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    3.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5288    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    3.3455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6737    2.9330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6737    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    3.3455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2448    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    1.6955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9593    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    2.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6173    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488    2.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558    2.6669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3078    3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6668    3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9218    2.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767    2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  2  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  6  0  0  0
  7 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 33  1  1  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END


  Mrv1652304042302122D          

 38 44  0  0  1  0            999 V2000
   -5.0108    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628    2.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1148    3.1084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8599    3.8931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6049    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529    4.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5009    3.4515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6939    3.6230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1788    4.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    3.0099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5288    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882    3.3455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6737    2.9330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6737    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    3.3455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2448    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    1.6955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9593    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    2.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6173    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697    1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    4.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488    2.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558    2.6669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3078    3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8448    1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6668    3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9218    2.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1767    2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247    1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8177    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    1.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  2  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  6  0  0  0
  7 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 33  1  1  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H]([C@@H]3C[C@]4(C)C(=O)O[C@@H]3C[C@]4(C)O)[C@@]1(C)C(=O)C[C@@]1([H])[C@@]2([H])[C@@H]2O[C@@H]2[C@@]2(O)CC=CC(=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O7/c1-24-11-13(17(34-23(24)31)12-25(24,2)32)14-7-8-15-20-16(10-19(30)26(14,15)3)27(4)18(29)6-5-9-28(27,33)22-21(20)35-22/h5-6,13-17,20-22,32-33H,7-12H2,1-4H3/t13-,14+,15-,16-,17+,20-,21-,22-,24+,25-,26+,27-,28-/m0/s1

> <INCHI_KEY>
SYVZODIIOLMUBV-RLTRINGXSA-N

> <FORMULA>
C28H36O7

> <MOLECULAR_WEIGHT>
484.589

> <EXACT_MASS>
484.246103499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.59829996563151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1R,4S,6S,8S)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-ene-9,13-dione

> <JCHEM_LOGP>
2.4151172036666653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.25241811970201

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.066281450021847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1325421809356797

> <JCHEM_POLAR_SURFACE_AREA>
113.43

> <JCHEM_REFRACTIVITY>
125.24019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1R,4S,6S,8S)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-ene-9,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-23         0                                  
HETATM    1  C   UNK     0      -9.353   3.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.384   4.658   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.414   5.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.938   7.267   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -10.463   8.732   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.432   7.587   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.402   6.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.895   6.763   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -7.800   8.009   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      -5.865   5.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.720   4.588   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.458   6.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.124   5.475   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.124   3.935   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.791   6.245   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.457   5.475   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.457   3.935   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.791   3.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.791   1.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.534   4.192   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.019   4.599   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.800   5.068   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.534   5.218   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.877   3.165   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.619   7.776   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.125   8.097   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -7.371   5.298   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0      -8.878   4.978   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -9.908   6.123   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      -7.847   3.834   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.341   4.154   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.310   3.009   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -12.445   6.947   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -12.921   5.482   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.397   4.018   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.366   2.873   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.860   3.193   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.829   2.049   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   28   37                                             
CONECT    3    2    4   33   34                                             
CONECT    4    3    5    6                                                  
CONECT    5    4    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6    8   27   28                                             
CONECT    8    7    9   10   26                                             
CONECT    9    8                                                            
CONECT   10    8   11   12   31                                             
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   18                                                       
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   14   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   15                                                       
CONECT   24   17                                                            
CONECT   25   12   26                                                       
CONECT   26   25    8                                                       
CONECT   27    7                                                            
CONECT   28    7    2   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   10   32                                                  
CONECT   32   31                                                            
CONECT   33    3                                                            
CONECT   34    3   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₇

Average Mass

484.5890 Da

Monoisotopic Mass

484.24610 Da

IUPAC Name

(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1R,4S,6S,8S)-8-hydroxy-4,8-dimethyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-ene-9,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H]([C@@H]3C[C@]4(C)C(=O)O[C@@H]3C[C@]4(C)O)[C@@]1(C)C(=O)C[C@@]1([H])[C@@]2([H])[C@@H]2O[C@@H]2[C@@]2(O)CC=CC(=O)[C@]12C

InChI Identifier

InChI=1S/C28H36O7/c1-24-11-13(17(34-23(24)31)12-25(24,2)32)14-7-8-15-20-16(10-19(30)26(14,15)3)27(4)18(29)6-5-9-28(27,33)22-21(20)35-22/h5-6,13-17,20-22,32-33H,7-12H2,1-4H3/t13-,14+,15-,16-,17+,20-,21-,22-,24+,25-,26+,27-,28-/m0/s1

InChI Key

SYVZODIIOLMUBV-RLTRINGXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2024-05-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 601 MHz, C2D6OS, experimental)	kibrom.gebreheiwot@aau.edu.et	Not Available	Not Available	2023-04-04	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
penninervium		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
Bile acid, alcohol, or derivatives
Steroid ester
Diterpenoid
Diterpene lactone
Fatty alcohol ester
Cyclohexenone
B'-hydroxy-alpha,beta-unsaturated-ketone
Oxepane
Delta_valerolactone
Delta valerolactone
Oxane
Beta-hydroxy ketone
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Acryloyl-group
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.42	ChemAxon
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.43 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	125.24 m³·mol⁻¹	ChemAxon
Polarizability	52.6 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bedane KG, Desta MA, Spiteller P: Withanolides from Discopodium penninervium. Fitoterapia. 2023 Jun;167:105478. doi: 10.1016/j.fitote.2023.105478. Epub 2023 Mar 24. [PubMed:36965582 ]

Showing NP-Card for Discopodinolide C (NP0331574)

MOL for NP0331574 (Discopodinolide C)

3D MOL for NP0331574 (Discopodinolide C)

3D SDF for NP0331574 (Discopodinolide C)

3D-SDF for NP0331574 (Discopodinolide C)

PDB for NP0331574 (Discopodinolide C)

3D PDB for NP0331574 (Discopodinolide C)

SMILES for NP0331574 (Discopodinolide C)

INCHI for NP0331574 (Discopodinolide C)

Structure for NP0331574 (Discopodinolide C)

3D Structure for NP0331574 (Discopodinolide C)