NP-MRD: Showing NP-Card for (25RS)-Ruscogenin (NP0137764)

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Record Information

Version

2.0

Created at

2022-05-31 16:32:32 UTC

Updated at

2022-05-31 16:32:32 UTC

NP-MRD ID

NP0137764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(25RS)-Ruscogenin

Description

(25RS)-Ruscogenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (25RS)-Ruscogenin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218322D          

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M  END

     RDKit          3D

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M  END


  Mrv1652305312218322D          

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    7.1155   -2.1473    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  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@]([H])(O)C[C@@]([H])(O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CCC([H])(C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
QMQIQBOGXYYATH-ZBTLHKOBSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.50896089561482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-14',16'-diol

> <JCHEM_LOGP>
3.623700380999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.318872264595267

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.449436263710375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750183527683701

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
121.73780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-ene-14',16'-diol

> <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      14.555  -2.721   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      18.114  -5.903   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      17.959  -3.240   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      25.110  -6.831   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      22.726  -5.634   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0      21.344  -8.386   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      20.343  -4.437   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      13.678  -5.069   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      14.937  -7.365   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.048  -6.825   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       8.576  -4.693   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.615  -4.193   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27   40                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   25                                             
CONECT    5    4                                                            
CONECT    6    4    7    8   21                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   10   20   21                                             
CONECT   20   19                                                            
CONECT   21   19    6   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    4   26   27                                             
CONECT   26   25                                                            
CONECT   27   25    2   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   39   40                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   32                                                       
CONECT   40   32    2                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₄

Average Mass

430.6290 Da

Monoisotopic Mass

430.30831 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

874485-32-2

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@]([H])(O)C[C@@]([H])(O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CCC([H])(C)CO1)O2

InChI Identifier

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15?,16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1

InChI Key

QMQIQBOGXYYATH-ZBTLHKOBSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
1-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Steroid
Delta-5-steroid
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

21259407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24849056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (25RS)-Ruscogenin (NP0137764)

MOL for NP0137764 ((25RS)-Ruscogenin)

3D MOL for NP0137764 ((25RS)-Ruscogenin)

3D SDF for NP0137764 ((25RS)-Ruscogenin)

3D-SDF for NP0137764 ((25RS)-Ruscogenin)

PDB for NP0137764 ((25RS)-Ruscogenin)

3D PDB for NP0137764 ((25RS)-Ruscogenin)

SMILES for NP0137764 ((25RS)-Ruscogenin)

INCHI for NP0137764 ((25RS)-Ruscogenin)

Structure for NP0137764 ((25RS)-Ruscogenin)

3D Structure for NP0137764 ((25RS)-Ruscogenin)