NP-MRD: Showing NP-Card for Castasterone (NP0045537)

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Record Information

Version

2.0

Created at

2022-03-17 19:25:24 UTC

Updated at

2022-03-17 19:25:24 UTC

NP-MRD ID

NP0045537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Castasterone

Description

Castasterone 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. Castasterone is found in Alnus glutinosa , Amaranthus tricolor, Arabidopsis thaliana, Beta vulgaris, Brassica campestris , Thea sinensis , Cannabis sativa, Catharanthus roseus , Citrus sinensis, Daucus carota, Distylium racemosum, Equisetum arvense , Erythronium japonicum, Helianthus annuus, Hydrodictyon reticulatum, Ipomoea purpurea, Lagenaria siceraria, Lilium maculatum, Lychnis viscaria, Marchantia polymorpha, Ornithopus sativus, Perilla frutescens, Pharbitis purpurea, Phaseolus vulgaris L. , Picea sitchensis , Pinus sylvestris , Pinus thunbergii, Rheum rhabarbarum, Robinia pseudoacacia, Secale cereale, Senna obtusifolia, Triticum aestivum, Vigna radiata and Zea mays. Castasterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212552D          

 37 40  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  1  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
    2.7766    2.0627    0.0000 C   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
   -2.2067   -1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -2.5137    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
 20 30  1  1  0  0  0
  8 31  1  0  0  0  0
  5 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  5 34  1  6  0  0  0
  7 35  1  6  0  0  0
  8 36  1  1  0  0  0
 13 37  1  6  0  0  0
M  END


  Mrv0541 02241212552D          

 37 40  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  1  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
    2.7766    2.0627    0.0000 C   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
   -2.2067   -1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -2.5137    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
 20 30  1  1  0  0  0
  8 31  1  0  0  0  0
  5 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  5 34  1  6  0  0  0
  7 35  1  6  0  0  0
  8 36  1  1  0  0  0
 13 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0045537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(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/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,23+,24-,25-,26-,27-,28-/m1/s1

> <INCHI_KEY>
VYUIKSFYFRVQLF-QONPFPPSSA-N

> <FORMULA>
C28H48O5

> <MOLECULAR_WEIGHT>
464.6777

> <EXACT_MASS>
464.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.19655848987544

> <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,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.5016187839999997

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.051072472775438

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.4545045592202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1530299910083173

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
129.2209

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-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       5.183   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.819  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.119  -3.152   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.102  -4.692   0.000  0.00  0.00           O+0
HETATM   34  H   UNK     0      -5.486  -3.850   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.153  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.819   0.770   0.000  0.00  0.00           H+0
HETATM   37  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   32   34                                             
CONECT    6    1    7    5   26                                             
CONECT    7    6    8   10   35                                             
CONECT    8   13    7   31   36                                             
CONECT    9   10   12                                                       
CONECT   10    7    9                                                       
CONECT   11   12   15   17                                                  
CONECT   12    9   11   13   25                                             
CONECT   13    8   14   12   37                                             
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   30                                                  
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   20                                                            
CONECT   31    8   32                                                       
CONECT   32    5   31   33                                                  
CONECT   33   32                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37   13                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
Castasterone, (2alpha,3alpha,5alpha,22S,23S)-isomer	MeSH
Castasterone, (2alpha,3alpha,5alpha,22R,23R)-isomer	MeSH

Chemical Formula

C₂₈H₄₈O₅

Average Mass

464.6777 Da

Monoisotopic Mass

464.35017 Da

IUPAC Name

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

CAS Registry Number

80736-41-0

SMILES

[H][C@@]12CC[C@H]([C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(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/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,23+,24-,25-,26-,27-,28-/m1/s1

InChI Key

VYUIKSFYFRVQLF-QONPFPPSSA-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
Alnus glutinosa	Plant	KNApSAcK
Amaranthus tricolor	LOTUS Database	35616633
Arabidopsis thaliana	Plant	KNApSAcK
Beta vulgaris	LOTUS Database	35616633
Brassica rapa subsp. oleifera	Plant	KNApSAcK
Brassica rapa var. rapa	FooDB	KNAPSACK
Camellia sinensis	Plant	KNApSAcK
Cannabis sativa	LOTUS Database	35616633
Castanea crenata	FooDB	KNAPSACK
Catharanthus roseus	Plant	KNApSAcK
Citrus sinensis	LOTUS Database	35616633
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daucus carota	LOTUS Database	35616633
Distylium racemosum	Plant	KNApSAcK
Equisetum arvense	Plant	KNApSAcK
Erythronium japonicum	LOTUS Database	35616633
Fagopyrum esculentum	FooDB	KNAPSACK
Helianthus annuus	LOTUS Database	35616633
Helianthus annuus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hydrodictyon reticulatum	Plant	KNApSAcK
Ipomoea purpurea	LOTUS Database	35616633
Lablab purpureus	FooDB	KNAPSACK
Lagenaria siceraria	LOTUS Database	35616633
Lilium maculatum	LOTUS Database	35616633
Lychnis viscaria	Plant	KNApSAcK
Marchantia polymorpha	LOTUS Database	35616633
Ornithopus sativus	LOTUS Database	35616633
Oryza sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Perilla frutescens	LOTUS Database	35616633
Pharbitis purpurea	Plant	KNApSAcK
Phaseolus vulgaris	FooDB	KNAPSACK
Phaseolus vulgaris L.	Plant	KNApSAcK
Picea sitchensis	Plant	KNApSAcK
Pinus sylvestris	Plant	KNApSAcK
Pinus thunbergii	Plant	KNApSAcK
Raphanus sativus	FooDB	KNAPSACK
Rheum rhabarbarum	LOTUS Database	35616633
Robinia pseudoacacia	LOTUS Database	35616633
Secale cereale	LOTUS Database	35616633
Senna obtusifolia	LOTUS Database	35616633
Triticum aestivum	LOTUS Database	35616633
Vicia faba	FooDB	KNAPSACK
Vigna radiata	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633
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

Ergosterol-skeleton
Ergostane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
Ecdysteroid
23-hydroxysteroid
22-hydroxysteroid
3-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
Oxosteroid
6-oxosteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Ketone
Secondary alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
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	2.74	ALOGPS
logP	3.5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.45	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	129.22 m³·mol⁻¹	ChemAxon
Polarizability	54.2 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

FDB001412

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

11812633

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Castasterone (NP0045537)

MOL for NP0045537 (Castasterone)

3D MOL for NP0045537 (Castasterone)

3D SDF for NP0045537 (Castasterone)

3D-SDF for NP0045537 (Castasterone)

PDB for NP0045537 (Castasterone)

3D PDB for NP0045537 (Castasterone)

SMILES for NP0045537 (Castasterone)

INCHI for NP0045537 (Castasterone)

Structure for NP0045537 (Castasterone)

3D Structure for NP0045537 (Castasterone)