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Showing NP-Card for Doristerol (NP0337020)

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Record Information
Version2.0
Created at2024-09-11 08:55:13 UTC
Updated at2024-09-11 08:55:13 UTC
NP-MRD IDNP0337020
Secondary Accession NumbersNone
Natural Product Identification
Common NameDoristerol
DescriptionDoristerol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on Doristerol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337020 (Doristerol)


  Mrv2104 05262311272D          

 31 34  0  0  0  0            999 V2000
   -3.4473   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -3.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4473   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -3.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7329   -2.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0184   -2.1214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0184   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5895   -1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5895   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -4.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -2.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8395   -0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.8286    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
  1  6  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 15  2  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
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
  3 18  1  1  0  0  0
  6 19  1  1  0  0  0
  5 20  1  6  0  0  0
  7 21  1  6  0  0  0
 14 22  1  1  0  0  0
 13 23  1  0  0  0  0
 13 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  6  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  1  0  0  0  0
M  END
Download

3D MOL for NP0337020 (Doristerol)

Download
3D SDF for NP0337020 (Doristerol)

  Mrv2104 05262311272D          

 31 34  0  0  0  0            999 V2000
   -3.4473   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -3.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4473   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -3.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7329   -2.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0184   -2.1214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0184   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5895   -1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5895   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763   -3.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -4.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -2.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8395   -0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.8286    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
  1  6  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 15  2  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
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
  3 18  1  1  0  0  0
  6 19  1  1  0  0  0
  5 20  1  6  0  0  0
  7 21  1  6  0  0  0
 14 22  1  1  0  0  0
 13 23  1  0  0  0  0
 13 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  6  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  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CCC2=C3CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23,25,28H,6-17H2,1-5H3/t19-,20+,21+,23-,25+,26+,27-/s2

> <INCHI_KEY>
ONYPIMNXSARKFQ-VMEGZZQJNA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.664

> <EXACT_MASS>
386.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
49.60820302788238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5aS,7S,9aS,9bR,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <JCHEM_LOGP>
7.069231206

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296376922321688

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569647341764934

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.34989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5aS,7S,9aS,9bR,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337020 (Doristerol)
Download
PDB for NP0337020 (Doristerol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.435  -3.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.769  -4.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.769  -6.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.435  -7.040   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.101  -6.270   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.101  -4.730   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.768  -3.960   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.768  -7.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.434  -6.270   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.434  -4.730   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.434  -1.650   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.768  -2.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.233  -1.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.100  -2.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.100  -3.960   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.567  -3.960   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.567  -2.420   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.102  -7.040   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.101  -3.190   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -5.101  -7.810   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      -3.768  -5.500   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      -1.100  -0.880   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.233  -0.110   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       1.567  -0.880   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       1.567   0.660   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.567   2.200   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.100   0.660   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.901   2.970   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.901   4.510   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.234   5.280   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.567   5.280   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   20                                             
CONECT    6    1    7    5   19                                             
CONECT    7    6   10   12   21                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   23   24                                             
CONECT   14   11   13   15   22                                             
CONECT   15   10   16   14                                                  
CONECT   16   17   15                                                       
CONECT   17   16   13                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20    5                                                            
CONECT   21    7                                                            
CONECT   22   14                                                            
CONECT   23   13   25   27                                                  
CONECT   24   13                                                            
CONECT   25   23   26                                                       
CONECT   26   25   28                                                       
CONECT   27   23                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

Download
3D PDB for NP0337020 (Doristerol)
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SMILES for NP0337020 (Doristerol)
[H][C@@]1(CCC2=C3CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Download
INCHI for NP0337020 (Doristerol)
InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23,25,28H,6-17H2,1-5H3/t19-,20+,21+,23-,25+,26+,27-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC27H46O
Average Mass386.6640 Da
Monoisotopic Mass386.35487 Da
IUPAC Name(1R,5aS,7S,9aS,9bR,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
Traditional Name(1R,5aS,7S,9aS,9bR,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CCC2=C3CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
InChI Identifier
InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23,25,28H,6-17H2,1-5H3/t19-,20+,21+,23-,25+,26+,27-/s2
InChI KeyONYPIMNXSARKFQ-VMEGZZQJNA-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 cholesterols and derivatives. These are compounds containing a 3-hydroxylated cholestane core.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassCholestane steroids  
Direct ParentCholesterols and derivatives  
Alternative Parents
Substituents
  • Cholesterol-skeleton
    • 

  • 3-beta-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen 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
logP7.07ChemAxon
pKa (Strongest Acidic)18.3ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity120.35 m³·mol⁻¹ChemAxon
Polarizability49.61 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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