NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol (NP0299129)

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Record Information

Version

2.0

Created at

2022-09-10 10:46:51 UTC

Updated at

2022-09-10 10:46:51 UTC

NP-MRD ID

NP0299129

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol

Description

Cimicifine A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol is found in Actaea cimicifuga. Based on a literature review very few articles have been published on Cimicifine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102212462D          

 44 50  0  0  1  0            999 V2000
    3.8307   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    0.9236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9123    1.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -0.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.2196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  2  0  0  0  0
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  2 13  1  0  0  0  0
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 12 44  1  0  0  0  0
M  END

     RDKit          3D

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  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
M  END


  Mrv1652309102212462D          

 44 50  0  0  1  0            999 V2000
    3.8307   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    0.9236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9123    1.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684   -0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -0.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.2196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5677    0.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9808   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.5121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7784   -1.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    0.2413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4422   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    0.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3783   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3556    0.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    1.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5123    1.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    2.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7001    3.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    2.7584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0590    3.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073    2.0049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3867    1.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    1.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2543    1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    0.8235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9760    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 24 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
 21 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 12 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299129

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=NC2=C1[C@@]1(C)C[C@H](O)[C@@]34C[C@@]33CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]3CC=C4[C@]1(C)C2)[C@H](O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H51NO8/c1-17-12-18(28(41)31(4,5)42)36-19-13-32(6)22-9-8-21-30(2,3)24(44-29-27(40)26(39)20(37)15-43-29)10-11-34(21)16-35(22,34)23(38)14-33(32,7)25(17)19/h9,12,20-21,23-24,26-29,37-42H,8,10-11,13-16H2,1-7H3/t20-,21+,23+,24+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1

> <INCHI_KEY>
VZCHDTSLPKIGFC-NFLRNOLISA-N

> <FORMULA>
C35H51NO8

> <MOLECULAR_WEIGHT>
613.792

> <EXACT_MASS>
613.361467606

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.95378646274135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,2S,4S,12R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
1.5533310423333346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.760460536392259

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.119948372747242

> <JCHEM_PKA_STRONGEST_BASIC>
5.917105086730279

> <JCHEM_POLAR_SURFACE_AREA>
152.73

> <JCHEM_REFRACTIVITY>
163.13170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(1S,2S,4S,12R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       7.151  -2.243   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.470  -0.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.934  -0.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.253   1.247   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.717   1.724   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.036   3.231   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.863   0.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.008  -0.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.892   1.840   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.833  -0.451   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.108   2.277   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.644   1.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.325   0.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.793   0.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.564  -1.202   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.889  -1.116   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.357  -0.956   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.453  -2.203   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.730   0.450   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.825  -0.796   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.198   0.610   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.706  -0.636   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.238  -0.477   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.865   0.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.397   1.090   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.025   2.496   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.556   2.656   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.184   4.062   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.279   5.309   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.907   6.715   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.748   5.149   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.844   6.396   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.120   3.743   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.589   3.583   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.961   2.176   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.346   2.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.538   3.657   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.429   2.017   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.475   3.263   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.006   3.103   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.634   1.697   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.166   1.537   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.689   3.001   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.309   2.569   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    4   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12    2   14                                                  
CONECT   14   13   15   16   42                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   41                                             
CONECT   20   19   21                                                       
CONECT   21   20   19   22   38                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33                                                            
CONECT   35   24   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   21   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   19   42                                                  
CONECT   42   41   14   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   12                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₁NO₈

Average Mass

613.7920 Da

Monoisotopic Mass

613.36147 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(1S,2S,4S,12R,16R,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=CC(=NC2=C1[C@@]1(C)C[C@H](O)[C@@]34C[C@@]33CC[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C(C)(C)[C@@H]3CC=C4[C@]1(C)C2)[C@H](O)C(C)(C)O

InChI Identifier

InChI=1S/C35H51NO8/c1-17-12-18(28(41)31(4,5)42)36-19-13-32(6)22-9-8-21-30(2,3)24(44-29-27(40)26(39)20(37)15-43-29)10-11-34(21)16-35(22,34)23(38)14-33(32,7)25(17)19/h9,12,20-21,23-24,26-29,37-42H,8,10-11,13-16H2,1-7H3/t20-,21+,23+,24+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1

InChI Key

VZCHDTSLPKIGFC-NFLRNOLISA-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

9b,19-cyclo-lanostane-skeleton
Triterpenoid
Steroid
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Methylpyridine
Monosaccharide
Oxane
Pyridine
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Azacycle
Oxacycle
Acetal
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.55	ChemAxon
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	5.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	152.73 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.13 m³·mol⁻¹	ChemAxon
Polarizability	69.95 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

Not Available

Chemspider ID

17343377

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16215738

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol (NP0299129)

MOL for NP0299129 ((2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0299129 ((2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0299129 ((2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0299129 ((2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol)

PDB for NP0299129 ((2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0299129 ((2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0299129 ((2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0299129 ((2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol)

Structure for NP0299129 ((2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0299129 ((2s,3r,4s,5r)-2-{[(1s,2s,4s,12r,16r,18s,21r)-8-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosa-5(10),6,8,13-tetraen-18-yl]oxy}oxane-3,4,5-triol)