NP-MRD: Showing NP-Card for (1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate (NP0184541)

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Record Information

Version

2.0

Created at

2022-09-03 23:41:56 UTC

Updated at

2022-09-03 23:41:56 UTC

NP-MRD ID

NP0184541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate

Description

CHEMBL4641612 belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate is found in Actaea heracleifolia and Actaea simplex. Based on a literature review very few articles have been published on CHEMBL4641612.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201412D          

 48 54  0  0  1  0            999 V2000
    9.8963    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 45  1  0  0  0  0
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 45 48  1  0  0  0  0
M  END

     RDKit          3D

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 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 38  1  0
 38 39  1  1
 40 39  1  6
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 10  1  0
 38 37  1  0
 37 36  1  0
 36 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
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 25 22  1  0
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  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
 10  8  1  0
 34 27  1  0
 10 11  1  0
 43 16  1  0
 40 18  1  0
 22 21  1  0
 40 38  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
  8 56  1  6
  7 54  1  0
  7 55  1  0
  6 53  1  6
 12 61  1  0
 14 62  1  1
 15 63  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  1
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 44 97  1  0
 44 98  1  0
 44 99  1  0
 10 60  1  1
 37 89  1  0
 37 90  1  0
 36 87  1  0
 36 88  1  0
 25 77  1  1
 27 78  1  1
 29 79  1  0
 29 80  1  0
 30 81  1  1
 31 82  1  0
 32 83  1  6
 33 84  1  0
 34 85  1  1
 35 86  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
  5 52  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
 46100  1  0
 46101  1  0
 46102  1  0
 47103  1  0
 47104  1  0
 47105  1  0
 48106  1  0
M  END


  Mrv1652309042201412D          

 48 54  0  0  1  0            999 V2000
    9.8963    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4537    0.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7881    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9008   -0.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5171    2.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1498    4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.5678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5087    4.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4601    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266   -0.4753    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  6  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  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  1  0  0  0
 18 40  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 10 43  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  1  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H](O[C@@]2(O)[C@H](O)[C@@]3(C)C4=CC[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)[C@@H](OC(C)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O11/c1-18-15-21(28(32(5,6)43)46-19(2)38)48-37(44)27(18)33(7)13-14-36-17-35(36)12-11-24(47-29-26(41)25(40)20(39)16-45-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h10,18,20-22,24-30,39-44H,9,11-17H2,1-8H3/t18-,20-,21-,22+,24+,25+,26-,27-,28-,29+,30-,33-,34-,35-,36+,37-/m1/s1

> <INCHI_KEY>
FTUCJLKRCLNNPB-ADDOVYRNSA-N

> <FORMULA>
C37H58O11

> <MOLECULAR_WEIGHT>
678.86

> <EXACT_MASS>
678.397912688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.27480707497945

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate

> <JCHEM_LOGP>
1.857273040666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.241014023625272

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.871052122881196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.140400072929957

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
173.007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate

> <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      18.473   3.708   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.328   2.679   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.647   1.172   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.864   3.156   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.718   2.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.254   2.603   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.935   4.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.471   4.587   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.152   6.093   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.326   3.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.645   2.050   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.804   0.519   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.109   1.573   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.310   1.281   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.148  -0.250   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.167   2.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.690   0.849   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.635   2.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.008   0.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.476   0.587   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.572   1.833   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.040   1.674   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.463   0.193   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.655   1.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.136   2.920   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.396   2.760   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.300   4.007   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.832   3.847   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.736   5.094   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.109   6.500   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.013   7.747   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.577   6.660   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.950   8.066   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.673   5.413   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.859   5.573   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.763   4.327   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.295   4.486   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.199   3.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.827   4.646   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.731   3.400   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.358   4.806   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.890   4.966   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.794   3.719   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.565   5.052   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.037   0.619   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.531   0.300   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.544   0.938   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.356  -0.887   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   43                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11    6                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   43                                             
CONECT   17   16                                                            
CONECT   18   16   19   40                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34                                                            
CONECT   36   25   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   21   39   40                                             
CONECT   39   38   40                                                       
CONECT   40   39   18   38   41                                             
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   10   16   44                                             
CONECT   44   43                                                            
CONECT   45    5   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₁₁

Average Mass

678.8600 Da

Monoisotopic Mass

678.39791 Da

IUPAC Name

(1R)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H](O[C@@]2(O)[C@H](O)[C@@]3(C)C4=CC[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)[C@@H](OC(C)=O)C(C)(C)O

InChI Identifier

InChI=1S/C37H58O11/c1-18-15-21(28(32(5,6)43)46-19(2)38)48-37(44)27(18)33(7)13-14-36-17-35(36)12-11-24(47-29-26(41)25(40)20(39)16-45-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h10,18,20-22,24-30,39-44H,9,11-17H2,1-8H3/t18-,20-,21-,22+,24+,25+,26-,27-,28-,29+,30-,33-,34-,35-,36+,37-/m1/s1

InChI Key

FTUCJLKRCLNNPB-ADDOVYRNSA-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 heracleifolia	LOTUS Database	35616633
Actaea simplex	LOTUS Database	35616633

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
16-hydroxysteroid
16-alpha-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
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	1.86	ChemAxon
pKa (Strongest Acidic)	10.87	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.01 m³·mol⁻¹	ChemAxon
Polarizability	75.27 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	Yes	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

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

100936502

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate (NP0184541)

MOL for NP0184541 ((1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate)

3D MOL for NP0184541 ((1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate)

3D SDF for NP0184541 ((1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate)

3D-SDF for NP0184541 ((1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate)

PDB for NP0184541 ((1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate)

3D PDB for NP0184541 ((1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate)

SMILES for NP0184541 ((1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate)

INCHI for NP0184541 ((1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate)

Structure for NP0184541 ((1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate)

3D Structure for NP0184541 ((1r)-1-[(1r,4r,5r,6r,8r,10r,11r,12r,16r,18s,21r)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl acetate)