Np mrd loader

Showing NP-Card for 23-Methylergosterol (NP0335207)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 00:33:02 UTC
Updated at2024-09-11 00:33:02 UTC
NP-MRD IDNP0335207
Secondary Accession NumbersNone
Natural Product Identification
Common Name23-Methylergosterol
Description23-Methylergosterol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review very few articles have been published on 23-Methylergosterol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335207 (23-Methylergosterol)


  Mrv2104 05262303052D          

 30 33  0  0  0  0            999 V2000
   -1.4270   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.8258    0.0000 C   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
  1 10  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
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  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
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
Download

3D MOL for NP0335207 (23-Methylergosterol)

Download
3D SDF for NP0335207 (23-Methylergosterol)

  Mrv2104 05262303052D          

 30 33  0  0  0  0            999 V2000
   -1.4270   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   -0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.8258    0.0000 C   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
  1 10  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
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  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
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1/C29H46O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8-9,16,18,20-21,23,25-27,30H,10-15,17H2,1-7H3/b19-16+

> <INCHI_KEY>
MNBTWOPOWPOHGH-KNTRCKAVNA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.686

> <EXACT_MASS>
410.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.046322936027664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9a,11a-dimethyl-1-[(3E)-4,5,6-trimethylhept-3-en-2-yl]-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <JCHEM_LOGP>
6.875768260666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.41369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9a,11a-dimethyl-1-[(3E)-4,5,6-trimethylhept-3-en-2-yl]-1H,2H,3H,3aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335207 (23-Methylergosterol)
Download
PDB for NP0335207 (23-Methylergosterol)
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      -2.664  -1.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.664   0.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.330   0.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.006   0.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.006  -1.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.330  -2.306   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.338   0.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.674   0.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.674  -1.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.998  -2.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.998  -3.848   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.664  -4.617   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.330  -3.848   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.334  -1.534   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.673  -2.306   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.673  -3.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.334  -4.622   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.338   2.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.004   3.083   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.672   3.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.006   2.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.340   3.083   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.673   2.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.007   3.083   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.673   0.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.340   4.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.006   0.775   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.998  -0.767   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.007  -4.617   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.006   1.541   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   30                                             
CONECT    5    4    6    9                                                  
CONECT    6    1    5   13                                                  
CONECT    7    4    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
CONECT   10    1   11   14   28                                             
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13    6   12                                                       
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   11   16                                                       
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   21                                                            
CONECT   28   10                                                            
CONECT   29   16                                                            
CONECT   30    4                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

Download
3D PDB for NP0335207 (23-Methylergosterol)
Download
SMILES for NP0335207 (23-Methylergosterol)
CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
Download
INCHI for NP0335207 (23-Methylergosterol)
InChI=1/C29H46O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8-9,16,18,20-21,23,25-27,30H,10-15,17H2,1-7H3/b19-16+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC29H46O
Average Mass410.6860 Da
Monoisotopic Mass410.35487 Da
IUPAC Name9a,11a-dimethyl-1-[(3E)-4,5,6-trimethylhept-3-en-2-yl]-1H,2H,3H,3aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
Traditional Name9a,11a-dimethyl-1-[(3E)-4,5,6-trimethylhept-3-en-2-yl]-1H,2H,3H,3aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol
CAS Registry NumberNot Available
SMILES
CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1/C29H46O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8-9,16,18,20-21,23,25-27,30H,10-15,17H2,1-7H3/b19-16+
InChI KeyMNBTWOPOWPOHGH-KNTRCKAVNA-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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassErgostane steroids  
Direct ParentErgosterols and derivatives  
Alternative Parents
Substituents
  • Ergosterol-skeleton
    • 

  • Hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • 3-hydroxy-delta-7-steroid
    • 

  • 3-hydroxy-delta-5-steroid
    • 

  • Delta-7-steroid
    • 

  • Delta-5-steroid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP6.88ChemAxon
pKa (Strongest Acidic)18.27ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity131.41 m³·mol⁻¹ChemAxon
Polarizability52.05 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