NP-MRD: Showing NP-Card for 2-Deoxy-28-homocastasterone (NP0045540)

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Record Information

Version

2.0

Created at

2022-03-17 19:25:27 UTC

Updated at

2022-03-17 19:25:27 UTC

NP-MRD ID

NP0045540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Deoxy-28-homocastasterone

Description

2-Deoxy-28-homocastasterone 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. 2-Deoxy-28-homocastasterone is found in Oryza sativa L. and Raphanus sativus L. . 2-Deoxy-28-homocastasterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212142D          

 34 37  0  0  0  0            999 V2000
   -4.3018   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3018   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -2.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5873   -1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8729   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.0590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6593    0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307   -2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -2.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    1.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3237    1.0676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9817    0.4864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8021    0.5726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1377    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075   -0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    1.7351    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 13 10  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
  5 19  1  6  0  0  0
  8 20  2  0  0  0  0
  6 21  1  1  0  0  0
 14 22  1  1  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 24 34  1  6  0  0  0
M  END


  Mrv0541 02241212142D          

 34 37  0  0  0  0            999 V2000
   -4.3018   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3018   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -2.0036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5873   -1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8729   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.0590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6593    0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7307   -2.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -2.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -3.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    1.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3237    1.0676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9817    0.4864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8021    0.5726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1377    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075   -0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -0.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582    1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    1.7351    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 13 10  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
  5 19  1  6  0  0  0
  8 20  2  0  0  0  0
  6 21  1  1  0  0  0
 14 22  1  1  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 24 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0045540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O)[C@@H](CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18+,19-,20?,21?,22?,23?,24+,26+,27+,28+,29+/m0/s1

> <INCHI_KEY>
DYENWMUXSKPFLC-DFLWBBLWSA-N

> <FORMULA>
C29H50O4

> <MOLECULAR_WEIGHT>
462.7049

> <EXACT_MASS>
462.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.7563909596812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R,7S,15S)-14-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.0210910559999995

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.858403102254705

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.640097745450323

> <JCHEM_PKA_STRONGEST_BASIC>
-2.696313461282922

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
132.4604

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,7S,15S)-14-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-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      -8.030  -1.430   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.364  -2.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.364  -3.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.030  -4.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.696  -3.740   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.696  -2.200   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.363  -1.430   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.363  -4.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.029  -3.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.029  -2.200   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.029   0.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.363   0.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.695  -1.430   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.695   0.110   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.231   0.586   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.231  -1.906   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.326  -0.660   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.697  -4.510   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0      -6.658  -5.279   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0      -5.363  -6.050   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.655  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.695   1.650   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.927   2.154   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.604   1.993   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.833   0.908   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.364   1.069   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.990   2.476   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.161   3.531   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.206  -0.499   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.269  -0.177   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.801  -0.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.643  -1.584   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.522   2.637   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.509   3.239   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   19                                             
CONECT    6    1    7    5   21                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16                                                  
CONECT   14   11   15   13   22                                             
CONECT   15   14   17   24                                                  
CONECT   16   13   17                                                       
CONECT   17   16   15                                                       
CONECT   18    3                                                            
CONECT   19    5                                                            
CONECT   20    8                                                            
CONECT   21    6                                                            
CONECT   22   14                                                            
CONECT   23   24   25   28                                                  
CONECT   24   15   23   34                                                  
CONECT   25   23   26   29                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   33                                                       
CONECT   28   23                                                            
CONECT   29   25                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₅₀O₄

Average Mass

462.7049 Da

Monoisotopic Mass

462.37091 Da

IUPAC Name

(2R,5R,7S,15S)-14-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

Traditional Name

(2R,5R,7S,15S)-14-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)[C@@H](O)[C@H](O)[C@@H](CC)C(C)C

InChI Identifier

InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3/t17-,18+,19-,20?,21?,22?,23?,24+,26+,27+,28+,29+/m0/s1

InChI Key

DYENWMUXSKPFLC-DFLWBBLWSA-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
Oryza sativa L.	Plant	KNApSAcK
Phaseolus vulgaris	FooDB	KNAPSACK
Raphanus sativus	Plant	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

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
Ecdysteroid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Bile acid, alcohol, or derivatives
22-hydroxysteroid
3-hydroxysteroid
6-oxosteroid
3-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Ketone
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	4.14	ALOGPS
logP	5.02	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.46 m³·mol⁻¹	ChemAxon
Polarizability	55.76 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001416

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 2-Deoxy-28-homocastasterone (NP0045540)

MOL for NP0045540 (2-Deoxy-28-homocastasterone)

3D MOL for NP0045540 (2-Deoxy-28-homocastasterone)

3D SDF for NP0045540 (2-Deoxy-28-homocastasterone)

3D-SDF for NP0045540 (2-Deoxy-28-homocastasterone)

PDB for NP0045540 (2-Deoxy-28-homocastasterone)

3D PDB for NP0045540 (2-Deoxy-28-homocastasterone)

SMILES for NP0045540 (2-Deoxy-28-homocastasterone)

INCHI for NP0045540 (2-Deoxy-28-homocastasterone)

Structure for NP0045540 (2-Deoxy-28-homocastasterone)

3D Structure for NP0045540 (2-Deoxy-28-homocastasterone)