NP-MRD: Showing NP-Card for Ikshusterol (NP0045513)

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Record Information

Version

2.0

Created at

2022-03-17 19:21:14 UTC

Updated at

2022-03-17 19:21:14 UTC

NP-MRD ID

NP0045513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ikshusterol

Description

Ikshusterol, also known as hydroxysitosterol, belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, ikshusterol is considered to be a sterol lipid molecule. Ikshusterol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Ikshusterol is found in Acorus calamus, Tagetes erecta, Aglaia perviridis, Aglaia rubiginosa, Apis mellifera, Artabotrys hexapetalus, Betula platyphylla, Casearia membranacea, Citrus trifoliata, Cremanthodium ellisii , Desmostachya bipinnata, Dictamnus dasycarpus , Inula cappa , Erythrophleum fordii, Euphorbia fischeriana, Ficus erecta, Gracilaria edulis, Gynura japonica, Hordeum vulgare L.cv Mammut , Joannesia princeps, Leucas cephalotes, Leucas cephalotes SPRENG. , Maquira coriacea, Melilotus messanensis, Paraixeris pinnatipartita, Polytrichum commune, Saccharum officinarum L. , Salvia glutinosa, Saussurea hieracioides, Tridax procumbens, Zantedeschia aethiopica and Zea mays. Constituent of cane sugar wax.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061304582D          

 31 34  0  0  0  0            999 V2000
    0.2196    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    5.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    4.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626    3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6757    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    4.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    4.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    4.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    4.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    5.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    3.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  7  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 17  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 31 26  1  0  0  0  0
M  END


  Mrv0541 05061304582D          

 31 34  0  0  0  0            999 V2000
    0.2196    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    5.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    6.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    7.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    4.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    5.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    6.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0626    3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    3.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6757    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    5.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    4.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    4.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    4.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065    4.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    5.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    3.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  7  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 17  1  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3

> <INCHI_KEY>
SXJVFYZNUGGHRG-UHFFFAOYSA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.7061

> <EXACT_MASS>
430.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.51595596465695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
6.691619455000003

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.197128213956123

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276784512555

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
131.20459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.410  14.332   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.720  10.331   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.410  11.665   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.340  12.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.945  10.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.396  11.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.950  14.332   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.030  11.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.260  12.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.714   8.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.858   7.894   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.875   9.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.481  10.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.410   9.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.016  11.201   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.050   6.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.441   6.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.950  11.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.570  11.665   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.720  12.998   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.586   7.236   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.195   7.791   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.340  10.331   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.192   8.664   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.801   9.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.977   6.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.656   8.188   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.265   8.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.872  10.170   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.659   7.315   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.832   5.651   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    1   20                                                       
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   11   23                                                       
CONECT   11   10   24                                                       
CONECT   12   14   22                                                       
CONECT   13   15   25                                                       
CONECT   14   12   28                                                       
CONECT   15   13   29                                                       
CONECT   16   21   22                                                       
CONECT   17   21   26                                                       
CONECT   18    2    3   20                                                  
CONECT   19    4    8   23                                                  
CONECT   20    7    9   18                                                  
CONECT   21   16   17   28                                                  
CONECT   22   12   16   30                                                  
CONECT   23   10   19   29                                                  
CONECT   24   11   27   29                                                  
CONECT   25   13   27   28                                                  
CONECT   26   17   27   31                                                  
CONECT   27   24   25   26                                                  
CONECT   28    5   14   21   25                                             
CONECT   29    6   15   23   24                                             
CONECT   30   22                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
(-)-Stigmast-5-ene-3beta,7alpha-diol	HMDB
(3beta,7alpha)-Stigmast-5-ene-3,7-diol	HMDB
7a-Hydroxysitosterol	HMDB
Hydroxysitosterol	HMDB
Stigmast-5-ene-3beta,7alpha-diol	HMDB
7-Hydroxysitosterol	MeSH

Chemical Formula

C₂₉H₅₀O₂

Average Mass

430.7061 Da

Monoisotopic Mass

430.38108 Da

IUPAC Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

Traditional Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,9-diol

CAS Registry Number

34427-61-7

SMILES

CCC(CCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3

InChI Key

SXJVFYZNUGGHRG-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, 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
Acorus calamus	LOTUS Database	35616633
African marigold	LOTUS Database	35616633
Aglaia perviridis	LOTUS Database	35616633
Aglaia rubiginosa	LOTUS Database	35616633
Ananas comosus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Apis mellifera	LOTUS Database	35616633
Artabotrys hexapetalus	LOTUS Database	35616633
Betula platyphylla	LOTUS Database	35616633
Casearia membranacea	Plant	KNApSAcK
Citrus trifoliata	LOTUS Database	35616633
Cremanthodium ellisii	Plant	KNApSAcK
Desmostachya bipinnata	LOTUS Database	35616633
Dictamnus dasycarpus	Plant	KNApSAcK
Duhaldea cappa	Plant	KNApSAcK
Erythrophleum fordii	LOTUS Database	35616633
Euphorbia fischeriana	LOTUS Database	35616633
Ficus erecta	LOTUS Database	35616633
Gracilaria edulis	LOTUS Database	35616633
Gynura japonica	LOTUS Database	35616633
Hordeum vulgare	FooDB	KNAPSACK
Hordeum vulgare L.cv Mammut	Plant	KNApSAcK
Joannesia princeps	LOTUS Database	35616633
Leucas cephalotes	LOTUS Database	35616633
Leucas cephalotes SPRENG.	Plant	KNApSAcK
Maquira coriacea	LOTUS Database	35616633
Melilotus messanensis	LOTUS Database	35616633
Paraixeris pinnatipartita	LOTUS Database	35616633
Polytrichum commune	Plant	KNApSAcK
Saccharum officinarum L.	Plant	KNApSAcK
Salvia glutinosa	LOTUS Database	35616633
Saussurea hieracioides	LOTUS Database	35616633
Tridax procumbens	LOTUS Database	35616633
Zantedeschia aethiopica	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633
Zea mays L.	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
C24-propyl-sterol-skeleton
7-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.96	ALOGPS
logP	6.69	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.2 m³·mol⁻¹	ChemAxon
Polarizability	54.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0030022

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001317

KNApSAcK ID

C00032207

Chemspider ID

4477002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318414

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ikshusterol (NP0045513)

MOL for NP0045513 (Ikshusterol)

3D MOL for NP0045513 (Ikshusterol)

3D SDF for NP0045513 (Ikshusterol)

3D-SDF for NP0045513 (Ikshusterol)

PDB for NP0045513 (Ikshusterol)

3D PDB for NP0045513 (Ikshusterol)

SMILES for NP0045513 (Ikshusterol)

INCHI for NP0045513 (Ikshusterol)

Structure for NP0045513 (Ikshusterol)

3D Structure for NP0045513 (Ikshusterol)