NP-MRD: Showing NP-Card for 29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol (NP0137797)

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Record Information

Version

2.0

Created at

2022-05-31 16:34:03 UTC

Updated at

2022-05-31 16:34:03 UTC

NP-MRD ID

NP0137797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol

Description

29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol 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 29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218342D          

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M  END

     RDKit          3D

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M  END


  Mrv1652305312218342D          

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   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9660    1.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0584    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  2  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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
 10 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  6  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)[C@]1([H])CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-17(2)9-8-10-18(3)20-13-15-28(6)22-12-11-21-19(4)24(30)25(31)26(32)29(21,7)23(22)14-16-27(20,28)5/h9,18-21,24-26,30-32H,8,10-16H2,1-7H3/t18-,19+,20-,21+,24-,25+,26+,27-,28+,29+/m1/s1

> <INCHI_KEY>
DSFIRQPGFNUDGC-MLVZJGNYSA-N

> <FORMULA>
C29H48O3

> <MOLECULAR_WEIGHT>
444.7

> <EXACT_MASS>
444.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
54.952455549619586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S,7S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-3,4,5-triol

> <JCHEM_LOGP>
5.334771916999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.21313831380175

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.998932901807038

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2889912514174204

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
132.71560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6S,7S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      10.827  -2.696   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      10.449   0.026   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       0.864  -1.856   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       2.380  -2.127   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      -1.175  -0.136   0.000  0.00  0.00           H+0
HETATM   29  O   UNK     0      -0.652  -1.585   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -0.706   2.489   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       1.803   3.396   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       0.287   3.667   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       3.842   1.676   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   12   20                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17   39                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   10   14   21                                             
CONECT   21   20                                                            
CONECT   22   17   23   24   36                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   22   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   16                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
29-Norlanosta-8,24-diene-1a,2a,3b-triol	Generator
29-Norlanosta-8,24-diene-1α,2α,3β-triol	Generator

Chemical Formula

C₂₉H₄₈O₃

Average Mass

444.7000 Da

Monoisotopic Mass

444.36035 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

119765-92-3

SMILES

[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)[C@]1([H])CC3

InChI Identifier

InChI=1S/C29H48O3/c1-17(2)9-8-10-18(3)20-13-15-28(6)22-12-11-21-19(4)24(30)25(31)26(32)29(21,7)23(22)14-16-27(20,28)5/h9,18-21,24-26,30-32H,8,10-16H2,1-7H3/t18-,19+,20-,21+,24-,25+,26+,27-,28+,29+/m1/s1

InChI Key

DSFIRQPGFNUDGC-MLVZJGNYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
3-hydroxysteroid
14-alpha-methylsteroid
1-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
2-hydroxysteroid
Cyclitol or derivatives
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58802182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131676081

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol (NP0137797)

MOL for NP0137797 (29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol)

3D MOL for NP0137797 (29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol)

3D SDF for NP0137797 (29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol)

3D-SDF for NP0137797 (29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol)

PDB for NP0137797 (29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol)

3D PDB for NP0137797 (29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol)

SMILES for NP0137797 (29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol)

INCHI for NP0137797 (29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol)

Structure for NP0137797 (29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol)

3D Structure for NP0137797 (29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol)