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Showing NP-Card for 6α-hydroxy-castasterone (NP0339866)

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Record Information
Version2.0
Created at2024-09-11 23:56:02 UTC
Updated at2024-09-11 23:56:03 UTC
NP-MRD IDNP0339866
Secondary Accession NumbersNone
Natural Product Identification
Common Name6α-hydroxy-castasterone
Description6α-Hydroxy-castasterone belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Based on a literature review very few articles have been published on 6α-hydroxy-castasterone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339866 (6α-hydroxy-castasterone)


  Mrv2104 05272302282D          

 33 36  0  0  0  0            999 V2000
   -0.9747   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -6.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -6.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -6.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -6.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007   -6.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -8.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -8.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -8.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076   -6.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -4.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -6.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -6.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -8.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -6.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -8.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 22 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  1  0  0  0  0
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 18 24  1  0  0  0  0
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 12 27  1  0  0  0  0
  8 28  1  0  0  0  0
  6 29  1  0  0  0  0
  5 30  1  0  0  0  0
  4 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
Download

3D MOL for NP0339866 (6α-hydroxy-castasterone)

Download
3D SDF for NP0339866 (6α-hydroxy-castasterone)

  Mrv2104 05272302282D          

 33 36  0  0  0  0            999 V2000
   -0.9747   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -7.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -6.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -6.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -6.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -6.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -5.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007   -6.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0388   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -8.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -8.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3358   -8.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076   -6.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036   -4.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -6.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -6.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -8.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -6.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -8.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  1  0  0  0  0
 11 20  1  0  0  0  0
 18 24  1  0  0  0  0
 15 25  1  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  8 28  1  0  0  0  0
  6 29  1  0  0  0  0
  5 30  1  0  0  0  0
  4 31  1  0  0  0  0
  3 32  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1/C28H50O5/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/h14-26,29-33H,7-13H2,1-6H3

> <INCHI_KEY>
CVXIEYXJQSRIAC-UHFFFAOYNA-N

> <FORMULA>
C28H50O5

> <MOLECULAR_WEIGHT>
466.703

> <EXACT_MASS>
466.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.413912068143574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7,8-triol

> <JCHEM_LOGP>
3.1161045303333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.014225325384812

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.44224004623798

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8343231254862156

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
130.14609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthrene-5,7,8-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339866 (6α-hydroxy-castasterone)
Download
PDB for NP0339866 (6α-hydroxy-castasterone)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.819 -14.029   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.486 -13.259   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.848 -14.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.182 -13.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.515 -14.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.849 -13.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.183 -14.029   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.590 -13.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.065 -11.938   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.572 -11.618   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.602 -12.762   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.109 -12.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.584 -10.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.091 -10.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.121 -11.802   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.645 -13.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.139 -13.586   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.663 -15.051   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.157 -15.371   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.126 -14.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.620 -14.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.850 -15.881   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.344 -15.560   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.694 -16.196   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.628 -11.481   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      14.567  -9.193   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.078 -11.298   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.445 -12.372   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.849 -11.719   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.515 -15.569   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.182 -11.719   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.848 -15.569   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.486 -11.719   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6   30                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   21   28                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   17   27                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   11                                                  
CONECT   21   20   22    8                                                  
CONECT   22   21   23                                                       
CONECT   23   22    7                                                       
CONECT   24   18                                                            
CONECT   25   15                                                            
CONECT   26   14                                                            
CONECT   27   12                                                            
CONECT   28    8                                                            
CONECT   29    6                                                            
CONECT   30    5                                                            
CONECT   31    4                                                            
CONECT   32    3                                                            
CONECT   33    2                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

Download
3D PDB for NP0339866 (6α-hydroxy-castasterone)
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SMILES for NP0339866 (6α-hydroxy-castasterone)
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O)C4CC(O)C(O)CC4(C)C3CCC12C
Download
INCHI for NP0339866 (6α-hydroxy-castasterone)
InChI=1/C28H50O5/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/h14-26,29-33H,7-13H2,1-6H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC28H50O5
Average Mass466.7030 Da
Monoisotopic Mass466.36582 Da
IUPAC Name1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7,8-triol
Traditional Name1-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthrene-5,7,8-triol
CAS Registry NumberNot Available
SMILES
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O)C4CC(O)C(O)CC4(C)C3CCC12C
InChI Identifier
InChI=1/C28H50O5/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/h14-26,29-33H,7-13H2,1-6H3
InChI KeyCVXIEYXJQSRIAC-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassBile acids, alcohols and derivatives  
Direct ParentPentahydroxy bile acids, alcohols and derivatives  
Alternative Parents
Substituents
  • Ergosterol-skeleton
    • 

  • Pentahydroxy bile acid, alcohol, or derivatives
    • 

  • Ergostane-skeleton
    • 

  • 23-hydroxysteroid
    • 

  • 22-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • 6-hydroxysteroid
    • 

  • 2-hydroxysteroid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.12ChemAxon
pKa (Strongest Acidic)13.44ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area101.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity130.15 m³·mol⁻¹ChemAxon
Polarizability55.41 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available