NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol (NP0197140)

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Record Information

Version

2.0

Created at

2022-09-04 15:20:44 UTC

Updated at

2022-09-04 15:20:44 UTC

NP-MRD ID

NP0197140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol

Description

Cimicinol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol is found in Actaea cimicifuga. Based on a literature review very few articles have been published on Cimicinol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217202D          

 43 49  0  0  1  0            999 V2000
    1.3809   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042217202D          

 43 49  0  0  1  0            999 V2000
    1.3809   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -0.2181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3964    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.9141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9754    1.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.2610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4308    1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    1.0135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3126    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5793    1.7131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6897    0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058    1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    1.9044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6483    2.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0644    2.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8276    2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9380    1.4692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7012    1.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    0.9648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3956    0.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    1.2780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8691    0.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322    2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    0.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2108   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241    0.3896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1355    1.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894    1.7757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3498    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    2.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714    1.6581    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  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 17 28  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 35  1  1  0  0  0
  2 37  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)C5=CC[C@@H]6C(CC5=CC[C@]4(C)[C@@H]13)=CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C6(C)C)O[C@H]2C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O8/c1-18-14-24-29(32(4,5)39)43-35(42-24)17-34(7)22-10-9-21-19(15-20(22)12-13-33(34,6)28(18)35)8-11-25(31(21,2)3)41-30-27(38)26(37)23(36)16-40-30/h8,10,12,18,21,23-30,36-39H,9,11,13-17H2,1-7H3/t18-,21-,23-,24-,25+,26+,27-,28-,29-,30+,33-,34+,35-/m1/s1

> <INCHI_KEY>
YPGMQGITTGQZFY-FOVWXURSSA-N

> <FORMULA>
C35H52O8

> <MOLECULAR_WEIGHT>
600.793

> <EXACT_MASS>
600.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.8429505867444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(1R,3R,7R,9S,17R,18R,19R,21R,22R)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
3.2097559136666645

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.348177653705186

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.241832108226788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1326518236939043

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
163.00230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(1R,3R,7R,9S,17R,18R,19R,21R,22R)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.578  -1.911   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.245  -0.407   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.740   0.123   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.454   1.706   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.821   1.965   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.086   2.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.537   2.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.637   1.892   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.183   3.332   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.175   1.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.651   3.448   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.093   3.988   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.415   3.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.621   1.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.046   1.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.264   2.029   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.058   3.555   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.277   4.496   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.702   3.912   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.920   4.853   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.345   4.269   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.551   2.743   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.976   2.158   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.332   1.801   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.538   0.275   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.908   2.386   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.689   1.444   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.633   4.139   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.168   5.584   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.735   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.556   0.559   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.022   0.698   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.333  -0.679   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.796  -0.771   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.948   0.515   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.127  -0.788   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.405   0.727   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.120   3.727   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.540   3.315   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.653   4.288   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.846   5.262   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.321   5.481   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.627   3.095   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   37   38                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   35                                             
CONECT    9    8                                                            
CONECT   10    8   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26                                                            
CONECT   28   17   13   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   14   32                                                       
CONECT   32   31   10   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    8   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    2    6                                                  
CONECT   38    6   39                                                       
CONECT   39   38    4   40                                                  
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₈

Average Mass

600.7930 Da

Monoisotopic Mass

600.36622 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(1R,3R,7R,9S,17R,18R,19R,21R,22R)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H]2O[C@]3(C[C@@]4(C)C5=CC[C@@H]6C(CC5=CC[C@]4(C)[C@@H]13)=CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C6(C)C)O[C@H]2C(C)(C)O

InChI Identifier

InChI=1S/C35H52O8/c1-18-14-24-29(32(4,5)39)43-35(42-24)17-34(7)22-10-9-21-19(15-20(22)12-13-33(34,6)28(18)35)8-11-25(31(21,2)3)41-30-27(38)26(37)23(36)16-40-30/h8,10,12,18,21,23-30,36-39H,9,11,13-17H2,1-7H3/t18-,21-,23-,24-,25+,26+,27-,28-,29-,30+,33-,34+,35-/m1/s1

InChI Key

YPGMQGITTGQZFY-FOVWXURSSA-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
Actaea cimicifuga	LOTUS Database	35616633

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
Steroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxepane
Monosaccharide
Oxane
Meta-dioxolane
Tertiary alcohol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
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	3.21	ChemAxon
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	163 m³·mol⁻¹	ChemAxon
Polarizability	67.84 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

C00024134

Chemspider ID

Not Available

KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

102146755

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol (NP0197140)

MOL for NP0197140 ((2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0197140 ((2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0197140 ((2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0197140 ((2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol)

PDB for NP0197140 ((2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0197140 ((2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0197140 ((2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0197140 ((2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol)

Structure for NP0197140 ((2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0197140 ((2s,3r,4s,5r)-2-{[(1r,3r,7r,9s,17r,18r,19r,21r,22r)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxahexacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹²]tetracosa-4,11,14-trien-9-yl]oxy}oxane-3,4,5-triol)