NP-MRD: Showing NP-Card for Sonchuside A (NP0045799)

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Record Information

Version

2.0

Created at

2022-03-17 19:43:26 UTC

Updated at

2022-03-17 19:43:26 UTC

NP-MRD ID

NP0045799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sonchuside A

Description

Sonchuside A belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Sonchuside A is found in Hypochaeris radicata L. , Lactuca tatarica C.A.Mey., Launaea arborescens, Notoseris triflora (Hemsl.) C .Shih, Picris koreana (Kitam.) Vorosch. , Sonchus oleraceus L. , Taraxacum alpinum (Hoppe) Hegetschw., Taraxacum bessarabicum (Hornem.) Hand-Mazz., Taraxacum hondoense Nakai ex Koidz. and Taraxacum obovatum DC. . Sonchuside A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212262D          

 31 33  0  0  0  0            999 V2000
   -3.4179   -0.5303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1323   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2745   -0.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4898   -0.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -2.0227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0049   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -2.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711    2.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1680    2.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3815    1.2479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7981    0.6645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0012    0.8780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4179    0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -0.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7513    2.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1784    1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    3.6385    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
  9 15  1  1  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 10 18  1  6  0  0  0
  1 26  1  6  0  0  0
  6 19  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
 21 28  1  1  0  0  0
 23 22  1  0  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 23 30  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  6  0  0  0
 25 26  1  1  0  0  0
 28 31  1  0  0  0  0
M  END


  Mrv0541 02241212262D          

 31 33  0  0  0  0            999 V2000
   -3.4179   -0.5303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1323   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2745   -0.9428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4898   -0.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -2.0227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0049   -1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -2.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -0.1224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3711    2.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1680    2.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3815    1.2479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7981    0.6645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0012    0.8780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4179    0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116   -0.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575    3.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7513    2.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1784    1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    3.6385    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
  9 15  1  1  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 10 18  1  6  0  0  0
  1 26  1  6  0  0  0
  6 19  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
 21 28  1  1  0  0  0
 23 22  1  0  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 23 30  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  6  0  0  0
 25 26  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC\C(C)=C/C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C[C@@]1([H])OC(=O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12-19,21-25H,4,6-7,9H2,1-3H3/b10-5-,11-8-/t12-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1

> <INCHI_KEY>
OWPORVMZZJAHEF-WCKHMKHCSA-N

> <FORMULA>
C21H32O8

> <MOLECULAR_WEIGHT>
412.474

> <EXACT_MASS>
412.209718

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.214751353736915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,3aS,9S,11aS)-3,6,10-trimethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.6728652296666662

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199902786042493

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210081692772826

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836857239913

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
104.07179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,9S,11aS)-3,6,10-trimethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

> <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      -6.380  -0.990   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.714  -1.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.714  -3.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.380  -4.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.046  -3.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.046  -1.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.713  -0.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.713  -4.070   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.379  -3.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.379  -1.760   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.914  -1.284   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.914  -3.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.009  -2.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.380  -5.610   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -2.218  -4.831   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -0.438  -5.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.531  -2.530   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0      -2.218  -0.228   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -5.046  -0.220   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.070   3.126   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.159   4.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.647   3.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.045   2.329   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.956   1.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.469   1.639   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.380   0.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.355  -0.247   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.761   5.703   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.736   4.906   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -11.533   1.931   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.850   6.792   0.000  0.00  0.00           O+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    8                                                       
CONECT    6    1    7   19                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   12   15                                             
CONECT   10    7   11    9   18                                             
CONECT   11   10   13                                                       
CONECT   12    9   13   16                                                  
CONECT   13   11   12   17                                                  
CONECT   14    4                                                            
CONECT   15    9                                                            
CONECT   16   12                                                            
CONECT   17   13                                                            
CONECT   18   10                                                            
CONECT   19    6                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   27                                                  
CONECT   25   20   24   26                                                  
CONECT   26    1   25                                                       
CONECT   27   24                                                            
CONECT   28   21   31                                                       
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₈

Average Mass

412.4740 Da

Monoisotopic Mass

412.20972 Da

IUPAC Name

(3S,3aS,9S,11aS)-3,6,10-trimethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

Traditional Name

(3S,3aS,9S,11aS)-3,6,10-trimethyl-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

CAS Registry Number

111618-82-7

SMILES

[H][C@@]12CC\C(C)=C/C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C[C@@]1([H])OC(=O)[C@H]2C

InChI Identifier

InChI=1S/C21H32O8/c1-10-4-6-13-12(3)20(26)27-15(13)8-11(2)14(7-5-10)28-21-19(25)18(24)17(23)16(9-22)29-21/h5,8,12-19,21-25H,4,6-7,9H2,1-3H3/b10-5-,11-8-/t12-,13-,14-,15+,16+,17+,18-,19+,21+/m0/s1

InChI Key

OWPORVMZZJAHEF-WCKHMKHCSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cichorium endivia	FooDB	KNAPSACK
Cichorium intybus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hypochaeris radicata L.	Plant	KNApSAcK
Lactuca tatarica C.A.Mey.	Plant	KNApSAcK
Launaea arborescens	Plant	KNApSAcK
Notoseris triflora (Hemsl.) C .Shih	Plant	KNApSAcK
Picris koreana (Kitam.) Vorosch.	Plant	KNApSAcK
Sonchus oleraceus L.	Plant	KNApSAcK
Taraxacum alpinum (Hoppe) Hegetschw.	Plant	KNApSAcK
Taraxacum bessarabicum (Hornem.) Hand-Mazz.	Plant	KNApSAcK
Taraxacum hondoense Nakai ex Koidz.	Plant	KNApSAcK
Taraxacum obovatum DC.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides and derivatives

Alternative Parents

Substituents

Germacranolide
Terpene glycoside
Germacrane sesquiterpenoid
Sesquiterpenoid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Gamma butyrolactone
Oxane
Monosaccharide
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
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	0.4	ALOGPS
logP	0.67	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.07 m³·mol⁻¹	ChemAxon
Polarizability	43.21 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

FDB001826

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

Not Available

Showing NP-Card for Sonchuside A (NP0045799)

MOL for NP0045799 (Sonchuside A)

3D MOL for NP0045799 (Sonchuside A)

3D SDF for NP0045799 (Sonchuside A)

3D-SDF for NP0045799 (Sonchuside A)

PDB for NP0045799 (Sonchuside A)

3D PDB for NP0045799 (Sonchuside A)

SMILES for NP0045799 (Sonchuside A)

INCHI for NP0045799 (Sonchuside A)

Structure for NP0045799 (Sonchuside A)

3D Structure for NP0045799 (Sonchuside A)