NP-MRD: Showing NP-Card for 28-Norcastasterone (NP0045539)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 19:25:26 UTC

Updated at

2022-03-17 19:25:26 UTC

NP-MRD ID

NP0045539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

28-Norcastasterone

Description

28-Norcastasterone belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. 28-Norcastasterone is found in Arabidopsis thaliana, Brassica campestris var. pekinensis L. , Brassica campestris , Thea sinensis , Distylium racemosum, Equisetum arvense , Pharbitis purpurea, Secale cereale and Senna tora. 28-Norcastasterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212152D          

 36 39  0  0  0  0            999 V2000
   -3.6536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3680   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6536   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9391   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2246    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5102   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5102    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7957    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7957    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    2.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0813    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3477    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3477    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  1  0  0  0
 17 16  1  0  0  0  0
 18 20  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  1  0  0  0
 17 24  1  6  0  0  0
 12 25  1  1  0  0  0
  6 26  1  1  0  0  0
  2 27  1  6  0  0  0
  3 28  1  6  0  0  0
 18 29  1  1  0  0  0
  8 30  1  0  0  0  0
  5 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 33  1  6  0  0  0
  7 34  1  6  0  0  0
  8 35  1  1  0  0  0
 13 36  1  6  0  0  0
M  END


  Mrv0541 02241212152D          

 36 39  0  0  0  0            999 V2000
   -3.6536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3680   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6536   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9391   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2246    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5102   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5102    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7957    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7957    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    2.4751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0813    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3477    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3477    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    3.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  1  0  0  0
 17 16  1  0  0  0  0
 18 20  1  0  0  0  0
 16 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  1  0  0  0
 17 24  1  6  0  0  0
 12 25  1  1  0  0  0
  6 26  1  1  0  0  0
  2 27  1  6  0  0  0
  3 28  1  6  0  0  0
 18 29  1  1  0  0  0
  8 30  1  0  0  0  0
  5 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  5 33  1  6  0  0  0
  7 34  1  6  0  0  0
  8 35  1  1  0  0  0
 13 36  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0045539

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23+,24+,25+,26+,27+/m0/s1

> <INCHI_KEY>
YNZRNENZMVIPBX-SCLBUMFYSA-N

> <FORMULA>
C27H46O5

> <MOLECULAR_WEIGHT>
450.6511

> <EXACT_MASS>
450.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.903637548684614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.136645957666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.099084514851192

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.518856703465069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.151466675053916

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
124.74929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-4,5-dihydroxy-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      -6.820   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.154  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.154  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.820  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.486  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.486  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.153   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.819  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.819   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.153   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.152   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.485   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.485   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.182   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.182   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.182   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.152   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.516   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.516   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.849   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.849   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.183   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.182   6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.485   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.485   3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.486   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.487   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.487  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.516   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.819  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.153  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.153  -4.620   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0      -5.486  -3.850   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.153  -1.540   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.819   0.770   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.485  -1.540   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31   33                                             
CONECT    6    1    7    5   26                                             
CONECT    7    6    8   10   34                                             
CONECT    8   13    7   30   35                                             
CONECT    9   10   12                                                       
CONECT   10    7    9                                                       
CONECT   11   12   15   17                                                  
CONECT   12    9   11   13   25                                             
CONECT   13    8   14   12   36                                             
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16   17   18   23                                                  
CONECT   17   11   16   24                                                  
CONECT   18   20   16   29                                                  
CONECT   19   21                                                            
CONECT   20   18   21                                                       
CONECT   21   19   20   22                                                  
CONECT   22   21                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   12                                                            
CONECT   26    6                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29   18                                                            
CONECT   30    8   31                                                       
CONECT   31    5   30   32                                                  
CONECT   32   31                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36   13                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₆O₅

Average Mass

450.6511 Da

Monoisotopic Mass

450.33452 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

83464-85-1

SMILES

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

InChI Identifier

InChI=1S/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23+,24+,25+,26+,27+/m0/s1

InChI Key

YNZRNENZMVIPBX-SCLBUMFYSA-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
Arabidopsis thaliana	LOTUS Database	35616633
Brassica campestris var. pekinensis L.	Plant	KNApSAcK
Brassica rapa subsp. oleifera	Plant	KNApSAcK
Brassica rapa var. rapa	FooDB	KNAPSACK
Camellia sinensis	Plant	KNApSAcK
Distylium racemosum	Plant	KNApSAcK
Equisetum arvense	Plant	KNApSAcK
Helianthus annuus L.	FooDB	KNAPSACK
Pharbitis purpurea	Plant	KNApSAcK
Secale cereale	LOTUS Database	35616633
Senna tora	LOTUS Database	35616633
Vicia faba	FooDB	KNAPSACK
Zea mays L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

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

Tetrahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholesterol-skeleton
Cholestane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
Ecdysteroid
23-hydroxysteroid
22-hydroxysteroid
3-hydroxysteroid
2-hydroxysteroid
6-oxosteroid
Hydroxysteroid
Oxosteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Ketone
Secondary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
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	2.78	ALOGPS
logP	3.14	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.75 m³·mol⁻¹	ChemAxon
Polarizability	52.9 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

FDB001415

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

13982110

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 28-Norcastasterone (NP0045539)

MOL for NP0045539 (28-Norcastasterone)

3D MOL for NP0045539 (28-Norcastasterone)

3D SDF for NP0045539 (28-Norcastasterone)

3D-SDF for NP0045539 (28-Norcastasterone)

PDB for NP0045539 (28-Norcastasterone)

3D PDB for NP0045539 (28-Norcastasterone)

SMILES for NP0045539 (28-Norcastasterone)

INCHI for NP0045539 (28-Norcastasterone)

Structure for NP0045539 (28-Norcastasterone)

3D Structure for NP0045539 (28-Norcastasterone)