NP-MRD: Showing NP-Card for Cimiaceroside B (NP0072016)

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Record Information

Version

2.0

Created at

2022-04-28 17:24:00 UTC

Updated at

2022-04-28 17:24:00 UTC

NP-MRD ID

NP0072016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cimiaceroside B

Description

Cimiaceroside B belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cimiaceroside B is found in Actaea simplex and Souliea vaginata. Cimiaceroside B was first documented in 2011 (PMID: 21730919). Based on a literature review very few articles have been published on Cimiaceroside B (PMID: 22753039).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219242D          

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M  END


  Mrv1652304282219242D          

 44 51  0  0  1  0            999 V2000
   -0.4551   -0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -0.8751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3684   -1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -1.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8235   -0.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3684   -0.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -0.7249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1021   -1.4130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7337   -2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -1.3629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2939   -0.6247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8388    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2457   -1.5607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5138   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183   -1.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -1.3254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5192   -0.5116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7466   -0.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6107    0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512   -0.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710   -1.4476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8517   -2.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4816   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8753   -2.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363   -2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402   -2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   -0.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -0.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9255   -0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    0.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    1.1392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1888    1.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7337    0.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9102    0.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204    1.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    1.8273    0.0000 O   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
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 15 12  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 20 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 19 29  1  1  0  0  0
 12 30  1  1  0  0  0
 11 31  1  6  0  0  0
  7 32  1  1  0  0  0
  5 32  1  1  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  1  0  0  0
 40 43  1  6  0  0  0
 39 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0072016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@]2(O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22-,23-,24-,25+,26+,27-,28+,31+,32-,33+,34-,35+/m0/s1

> <INCHI_KEY>
RQTXEZTYXQREQG-MPZUFKOOSA-N

> <FORMULA>
C35H56O9

> <MOLECULAR_WEIGHT>
620.824

> <EXACT_MASS>
620.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.15808024594446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22S,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-7-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.0198276869999994

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.170247459313618

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.11848677616218

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
159.51720000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22S,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-7-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.850  -0.256   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.537  -1.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.688  -2.918   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.850  -2.824   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.537  -1.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.688  -0.162   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.074  -1.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.924  -2.638   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.236  -4.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.699  -4.109   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.461  -2.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.149  -1.166   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.299   0.118   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.762   0.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.672  -1.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.925  -2.913   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.559  -3.624   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.368  -3.453   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.556  -2.474   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.303  -0.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.860  -0.415   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.607   1.104   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.669  -0.244   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.767  -1.324   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.079  -2.702   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.790  -4.068   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.966  -0.358   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.215  -1.849   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.967  -3.958   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.977   0.132   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.921  -3.986   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.225  -0.069   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.942  -3.812   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.648  -4.457   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.074  -1.727   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.924  -0.442   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.461  -0.536   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.311   0.749   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.623   2.127   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.086   2.220   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.236   0.936   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.699   1.029   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.398   3.598   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.472   3.411   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4   33   34                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   32                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14   32                                             
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17   31                                             
CONECT   12   11   13   15   30                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   25   29                                             
CONECT   20   19   21   23                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   27   28                                             
CONECT   25   24   19   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   24                                                            
CONECT   29   19                                                            
CONECT   30   12                                                            
CONECT   31   11                                                            
CONECT   32    7    5                                                       
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    2   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   39                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₉

Average Mass

620.8240 Da

Monoisotopic Mass

620.39243 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22S,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-7-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@]2(O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C

InChI Identifier

InChI=1S/C35H56O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3/t17-,18+,19-,20-,21-,22-,23-,24-,25+,26+,27-,28+,31+,32-,33+,34-,35+/m0/s1

InChI Key

RQTXEZTYXQREQG-MPZUFKOOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Actaea simplex	LOTUS Database	35616633
Actaea vaginata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
24-hydroxysteroid
23-hydroxysteroid
Hydroxysteroid
O-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Furopyran
Pyran
Oxane
Monosaccharide
Tetrahydrofuran
Furan
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
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
logP	2.5	ALOGPS
logP	3.02	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.12	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	159.52 m³·mol⁻¹	ChemAxon
Polarizability	71.16 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00031678

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101943862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee JH, Cuong TD, Kwack SJ, Seok JH, Lee JK, Jeong JY, Woo MH, Choi JS, Lee HK, Min BS: Cycloartane-type triterpene glycosides from the rhizomes of Cimicifuga heracleifolia and their anticomplementary activity. Planta Med. 2012 Aug;78(12):1391-4. doi: 10.1055/s-0032-1314980. Epub 2012 Jun 29. [PubMed:22753039 ]
Sun LR, Yan J, Zhou L, Li ZR, Qiu MH: Two new triterpene glycosides with monomethyl malonate groups from the rhizome of Cimifuga foetida L. Molecules. 2011 Jul 5;16(7):5701-8. doi: 10.3390/molecules16075701. [PubMed:21730919 ]

Showing NP-Card for Cimiaceroside B (NP0072016)

MOL for NP0072016 (Cimiaceroside B)

3D MOL for NP0072016 (Cimiaceroside B)

3D SDF for NP0072016 (Cimiaceroside B)

3D-SDF for NP0072016 (Cimiaceroside B)

PDB for NP0072016 (Cimiaceroside B)

3D PDB for NP0072016 (Cimiaceroside B)

SMILES for NP0072016 (Cimiaceroside B)

INCHI for NP0072016 (Cimiaceroside B)

Structure for NP0072016 (Cimiaceroside B)

3D Structure for NP0072016 (Cimiaceroside B)