NP-MRD: Showing NP-Card for (-)-Actein (NP0072700)

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Record Information

Version

2.0

Created at

2022-04-28 18:00:32 UTC

Updated at

2022-04-28 18:00:32 UTC

NP-MRD ID

NP0072700

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Actein

Description

Actein belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (-)-Actein is found in Cimicifuga foetida , Cimicifuga racemosa and Actea racemosa. (-)-Actein was first documented in 2020 (PMID: 33011631). Based on a literature review a small amount of articles have been published on Actein (PMID: 35261072) (PMID: 34193143) (PMID: 34175854) (PMID: 33929996).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220002D          

 48 56  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 43 99  1  6
 44100  1  0
 46101  1  0
 46102  1  0
 46103  1  0
 48104  1  1
 33 88  1  6
 32 86  1  0
 32 87  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 29 82  1  1
 28 80  1  0
 28 81  1  0
 27 78  1  0
 27 79  1  0
 26 77  1  6
  8 55  1  0
  8 56  1  0
  6 53  1  0
  6 54  1  0
  5 52  1  6
  1 49  1  0
  1 50  1  0
  1 51  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 39 95  1  6
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  6
 14 62  1  6
 16 63  1  0
 16 64  1  0
 17 65  1  6
 18 66  1  0
 19 67  1  1
 20 68  1  0
 21 69  1  1
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
M  END


  Mrv1652304282220002D          

 48 56  0  0  1  0            999 V2000
    4.2982    1.3454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9710    0.5881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1496    0.6652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9691    1.4702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6790    1.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    1.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5748    1.1576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7553    0.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    0.1064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7232   -0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    1.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6069    2.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    2.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    1.8962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6069    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    2.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    1.5836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9691    1.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    0.4660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6082    0.2198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0012    0.7786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2138    0.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -0.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -0.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    3.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -0.0739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2828    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100    0.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1176    1.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145    1.4978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8233    1.3352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9187    0.5158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1688    0.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377    0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    2.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -0.8313    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  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
  6 17  1  1  0  0  0
 15 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
 14 21  1  0  0  0  0
 19 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 27 30  1  1  0  0  0
 26 31  1  6  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 14 34  1  6  0  0  0
  7 34  1  6  0  0  0
  4 35  1  1  0  0  0
  3 36  1  6  0  0  0
  2 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
  1 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  1  0  0  0
 43 45  1  1  0  0  0
 42 46  1  0  0  0  0
 41 46  1  6  0  0  0
 42 47  1  1  0  0  0
 37 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0072700

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@]2(O[C@H](O)[C@@]3(C)O[C@@H]23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(C)=O)[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/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1

> <INCHI_KEY>
NEWMWGLPJQHSSQ-PSDKAYTQSA-N

> <FORMULA>
C37H56O11

> <MOLECULAR_WEIGHT>
676.844

> <EXACT_MASS>
676.382262623

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.00058461622666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,1'R,2R,3'R,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-4-hydroxy-4',5,6',12',17',17'-hexamethyl-18'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.748960105333333

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.274232092454023

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.072582624037496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
156.67000000000002

> <JCHEM_REFRACTIVITY>
168.07360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,1'R,2R,3'R,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-4-hydroxy-4',5,6',12',17',17'-hexamethyl-18'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate

> <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       8.023   2.511   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.413   1.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.879   1.242   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.542   2.744   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.867   3.529   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.073   3.204   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.940   2.161   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.277   0.658   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.746   0.199   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.083  -1.304   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.950  -2.347   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.287  -3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.481  -1.888   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.470   2.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.133   4.123   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.266   5.166   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.736   4.707   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.337   4.583   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.470   3.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.133   2.037   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.337   1.577   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.940   3.999   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.073   2.956   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.542   3.416   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.675   2.373   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.338   0.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.869   0.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.736   1.453   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.266   0.994   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.532  -1.092   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.471  -0.173   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.071   6.068   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.340   5.751   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.807   1.118   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.364   4.274   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.371  -0.218   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.332  -0.138   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.861   0.040   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.472   1.454   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.553   2.689   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.227   2.796   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.737   2.492   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.915   0.963   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.515   0.321   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.257   0.208   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.245   3.952   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.240   2.829   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.721  -1.552   0.000  0.00  0.00           C+0
CONECT    1    2    5   40                                                  
CONECT    2    1    3   37                                                  
CONECT    3    2    4    9   36                                             
CONECT    4    3    5    6   35                                             
CONECT    5    4    1                                                       
CONECT    6    4    7   17                                                  
CONECT    7    6    8   14   34                                             
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7   15   21   34                                             
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16    6                                                       
CONECT   18   15   19   32   33                                             
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   14                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   26                                                            
CONECT   32   18                                                            
CONECT   33   18                                                            
CONECT   34   14    7                                                       
CONECT   35    4                                                            
CONECT   36    3                                                            
CONECT   37    2   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   44                                             
CONECT   40   39    1                                                       
CONECT   41   39   42   46                                                  
CONECT   42   41   43   46   47                                             
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43                                                            
CONECT   46   42   41                                                       
CONECT   47   42                                                            
CONECT   48   37                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆O₁₁

Average Mass

676.8440 Da

Monoisotopic Mass

676.38226 Da

IUPAC Name

(1R,1'R,2R,3'R,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-4-hydroxy-4',5,6',12',17',17'-hexamethyl-18'-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@]2(O[C@H](O)[C@@]3(C)O[C@@H]23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(C)=O)[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/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1

InChI Key

NEWMWGLPJQHSSQ-PSDKAYTQSA-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 cimicifuga	Plant	KNApSAcK
Actaea racemosa	Plant	KNApSAcK
Actea racemosa	-	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
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
Glycosyl compound
O-glycosyl compound
Ketal
Monosaccharide
Oxane
Para-dioxane
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Acetal
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

triterpenoid (CHEBI:70241 )

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	2.75	ALOGPS
logP	2.75	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.07	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	156.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	168.07 m³·mol⁻¹	ChemAxon
Polarizability	75 Å³	ChemAxon
Number of Rings	9	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

C00008059

Chemspider ID

8208038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10032468

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Le Y, Li X, Chen S, Ning KG, Guo X, Wu CG, Manjanatha MG, Mei N: Actein contributes to black cohosh extract-induced genotoxicity in human TK6 cells. J Appl Toxicol. 2022 Sep;42(9):1491-1502. doi: 10.1002/jat.4313. Epub 2022 Mar 14. [PubMed:35261072 ]
Odongo R, Demiroglu-Zergeroglu A, Cakir T: A systems pharmacology approach based on oncogenic signalling pathways to determine the mechanisms of action of natural products in breast cancer from transcriptome data. BMC Complement Med Ther. 2021 Jun 30;21(1):181. doi: 10.1186/s12906-021-03340-z. [PubMed:34193143 ]
Zhao C, Zhang Z, Dai X, Wang J, Liu H, Ma H: Actein Antagonizes Oral Squamous Cell Carcinoma Proliferation through Activating FoxO1. Pharmacology. 2021;106(9-10):551-563. doi: 10.1159/000515601. Epub 2021 Jun 25. [PubMed:34175854 ]
Yan L, Wang D, Liu X, Gu C, Gao S: Actein antagonizes colorectal cancer through blocking PI3K/Akt pathways by downregulating IMPDH2. Anticancer Drugs. 2021 Sep 1;32(8):864-874. doi: 10.1097/CAD.0000000000001080. [PubMed:33929996 ]
Poschner S, Wackerlig J, Dobusch D, Pachmann B, Banh SJ, Thalhammer T, Jager W: Actaea racemosa L. extract inhibits steroid sulfation in human breast cancer cells: Effects on androgen formation. Phytomedicine. 2020 Dec;79:153357. doi: 10.1016/j.phymed.2020.153357. Epub 2020 Sep 25. [PubMed:33011631 ]

Showing NP-Card for (-)-Actein (NP0072700)

MOL for NP0072700 ((-)-Actein)

3D MOL for NP0072700 ((-)-Actein)

3D SDF for NP0072700 ((-)-Actein)

3D-SDF for NP0072700 ((-)-Actein)

PDB for NP0072700 ((-)-Actein)

3D PDB for NP0072700 ((-)-Actein)

SMILES for NP0072700 ((-)-Actein)

INCHI for NP0072700 ((-)-Actein)

Structure for NP0072700 ((-)-Actein)

3D Structure for NP0072700 ((-)-Actein)