NP-MRD: Showing NP-Card for 2-Deoxy-25-Methyldolichosterone (NP0045541)

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Record Information

Version

2.0

Created at

2022-03-17 19:25:28 UTC

Updated at

2022-03-17 19:25:28 UTC

NP-MRD ID

NP0045541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Deoxy-25-Methyldolichosterone

Description

2-Deoxy-25-Methyldolichosterone belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. 2-Deoxy-25-Methyldolichosterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212142D          

 38 41  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  2  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  1  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  1  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  2  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
   -2.8729   -1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -1.5911    0.0000 H   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  0  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
    2.2870   -0.0948    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
    1.8001    1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    1.4801    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
  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
 10 13  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
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  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
  7 22  1  6  0  0  0
 10 23  1  1  0  0  0
 13 24  1  6  0  0  0
 14 25  1  1  0  0  0
 15 17  1  0  0  0  0
 27 15  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 15 35  1  6  0  0  0
 27 36  1  6  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
M  END


  Mrv0541 02241212142D          

 38 41  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  2  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  1  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  1  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  2  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
   -2.8729   -1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -1.5911    0.0000 H   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  0  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
    2.2870   -0.0948    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
    1.8001    1.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    1.4801    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
  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
 10 13  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
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  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
  7 22  1  6  0  0  0
 10 23  1  1  0  0  0
 13 24  1  6  0  0  0
 14 25  1  1  0  0  0
 15 17  1  0  0  0  0
 27 15  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 15 35  1  6  0  0  0
 27 36  1  6  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0045541

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-8-9-21-19-15-24(31)23-14-18(30)10-12-29(23,7)22(19)11-13-28(20,21)6/h16,18-23,25-26,30,32-33H,2,8-15H2,1,3-7H3/t16-,18+,19-,20+,21-,22-,23+,25+,26+,28+,29+/m0/s1

> <INCHI_KEY>
VWEHHIHNZFXYIU-DFEYTUJKSA-N

> <FORMULA>
C29H48O4

> <MOLECULAR_WEIGHT>
460.689

> <EXACT_MASS>
460.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05317314662307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.606877429999998

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.74375806180987

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.426396852027324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.696313461282922

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
132.035

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-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  H   UNK     0      -5.363  -2.970   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.029  -0.660   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.695  -2.970   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      -2.695   1.650   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.927   2.154   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.604   1.993   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.833   0.908   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.364   1.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.990   2.476   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.269  -0.177   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.522   2.637   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.360   3.612   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.617   3.883   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       0.144   0.586   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      -1.938   2.763   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.161   3.531   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.206  -0.499   0.000  0.00  0.00           O+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   22                                             
CONECT    8    5    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13    7   23                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   24                                             
CONECT   14   11   15   13   25                                             
CONECT   15   14   17   27   35                                             
CONECT   16   13   17                                                       
CONECT   17   16   15                                                       
CONECT   18    3                                                            
CONECT   19    5                                                            
CONECT   20    8                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23   10                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   27   28   37                                                  
CONECT   27   15   26   36                                                  
CONECT   28   26   29   38                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   32   33   34                                             
CONECT   31   29                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   30                                                            
CONECT   35   15                                                            
CONECT   36   27                                                            
CONECT   37   26                                                            
CONECT   38   28                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₄

Average Mass

460.6890 Da

Monoisotopic Mass

460.35526 Da

IUPAC Name

(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

Traditional Name

(1S,2R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

CAS Registry Number

121044-89-1

SMILES

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

InChI Identifier

InChI=1S/C29H48O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-8-9-21-19-15-24(31)23-14-18(30)10-12-29(23,7)22(19)11-13-28(20,21)6/h16,18-23,25-26,30,32-33H,2,8-15H2,1,3-7H3/t16-,18+,19-,20+,21-,22-,23+,25+,26+,28+,29+/m0/s1

InChI Key

VWEHHIHNZFXYIU-DFEYTUJKSA-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
Phaseolus vulgaris	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Ecdysteroid
Trihydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
22-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
6-oxosteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Ketone
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	3.95	ALOGPS
logP	4.61	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.43	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	5	ChemAxon
Refractivity	132.04 m³·mol⁻¹	ChemAxon
Polarizability	55.05 Å³	ChemAxon
Number of Rings	4	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

FDB001417

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

14607938

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-Deoxy-25-Methyldolichosterone (NP0045541)

MOL for NP0045541 (2-Deoxy-25-Methyldolichosterone)

3D MOL for NP0045541 (2-Deoxy-25-Methyldolichosterone)

3D SDF for NP0045541 (2-Deoxy-25-Methyldolichosterone)

3D-SDF for NP0045541 (2-Deoxy-25-Methyldolichosterone)

PDB for NP0045541 (2-Deoxy-25-Methyldolichosterone)

3D PDB for NP0045541 (2-Deoxy-25-Methyldolichosterone)

SMILES for NP0045541 (2-Deoxy-25-Methyldolichosterone)

INCHI for NP0045541 (2-Deoxy-25-Methyldolichosterone)

Structure for NP0045541 (2-Deoxy-25-Methyldolichosterone)

3D Structure for NP0045541 (2-Deoxy-25-Methyldolichosterone)