NP-MRD: Showing NP-Card for 29-Nor-20-oxolupeol (NP0137673)

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Record Information

Version

1.0

Created at

2022-05-31 16:02:53 UTC

Updated at

2022-05-31 16:02:53 UTC

NP-MRD ID

NP0137673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-Nor-20-oxolupeol

Description

29-Nor-20-oxolupeol belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. 29-Nor-20-oxolupeol is found in Ceriops decandra, Euphorbia chamaesyce, Koelpinia linearis and Salacia chinensis. Based on a literature review very few articles have been published on 29-Nor-20-oxolupeol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218022D          

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M  END

     RDKit          3D

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M  END


  Mrv1652305312218022D          

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    1.8884   -5.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -2.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  6  0  0  0
 11 33  1  0  0  0  0
  2 33  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  1  0  0  0
  2 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC[C@]2(C)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@]([H])(O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1

> <INCHI_KEY>
RCXANGLYPFOYKX-XJJQXQETSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
52.764941504807766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,2R,5R,8R,9S,10R,13R,14R,17S,19R)-17-hydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]ethan-1-one

> <JCHEM_LOGP>
6.329455470333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.42983764188122

> <JCHEM_PKA_STRONGEST_BASIC>
-0.835121703213027

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.22359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2R,5R,8R,9S,10R,13R,14R,17S,19R)-17-hydroxy-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-8-yl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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       3.256  -6.580   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.762  -6.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.346  -7.561   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.484  -9.094   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.985  -9.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.061 -10.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.735 -10.783   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.275 -10.806   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.065  -9.484   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.814 -10.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.315  -8.139   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       3.566  -6.794   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       5.105  -6.817   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.645  -6.841   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.395  -8.186   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       8.144  -9.531   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       8.935  -8.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.185  -6.864   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.725  -6.888   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.265  -6.911   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.014  -8.256   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      12.764  -9.601   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      13.554  -8.280   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.224  -9.578   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.663 -10.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.934 -11.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.684  -9.555   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      10.434 -10.900   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0       8.894 -10.876   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.354 -10.853   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.605  -9.508   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.742 -11.042   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.775  -8.116   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.525  -9.461   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       2.105  -5.454   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.977  -4.407   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.577  -5.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33   35                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   33                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   31                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   33                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   31                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   27                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   17   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    9   15   32                                             
CONECT   32   31                                                            
CONECT   33   11    2    5   34                                             
CONECT   34   33                                                            
CONECT   35    2   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₂

Average Mass

428.7010 Da

Monoisotopic Mass

428.36543 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

19891-85-1

SMILES

[H][C@]1(CC[C@]2(C)CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@]([H])(O)C(C)(C)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(C)=O

InChI Identifier

InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1

InChI Key

RCXANGLYPFOYKX-XJJQXQETSA-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

Species Name	Source	Reference
Ceriops decandra	LOTUS Database	35616633
Euphorbia chamaesyce	LOTUS Database	35616633
Koelpinia linearis	LOTUS Database	35616633
Salacia chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
Monoterpenoid
11-noriridane monoterpenoid
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

429305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

490365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 29-Nor-20-oxolupeol (NP0137673)

MOL for NP0137673 (29-Nor-20-oxolupeol)

3D MOL for NP0137673 (29-Nor-20-oxolupeol)

3D SDF for NP0137673 (29-Nor-20-oxolupeol)

3D-SDF for NP0137673 (29-Nor-20-oxolupeol)

PDB for NP0137673 (29-Nor-20-oxolupeol)

3D PDB for NP0137673 (29-Nor-20-oxolupeol)

SMILES for NP0137673 (29-Nor-20-oxolupeol)

INCHI for NP0137673 (29-Nor-20-oxolupeol)

Structure for NP0137673 (29-Nor-20-oxolupeol)

3D Structure for NP0137673 (29-Nor-20-oxolupeol)