NP-MRD: Showing NP-Card for 2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside (NP0040552)

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Record Information

Version

2.0

Created at

2021-06-20 22:41:19 UTC

Updated at

2021-06-30 00:14:31 UTC

NP-MRD ID

NP0040552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside

Provided By

JEOL Database JEOL Logo

Description

Cimicifoetiside a belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Thus, cimicifoetiside a is considered to be a sterol. 2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside is found in Cimicifuga foetida Linnaeus. 2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside was first documented in 2011 (Nian, Y., et al.). Based on a literature review very few articles have been published on Cimicifoetiside a.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100413D          

105112  0  0  0  0            999 V2000
   -9.3041    3.3438   -4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8156    3.4716   -4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0575    3.5365   -3.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4388    3.4898   -5.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098    3.6451   -6.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2053    2.3840   -5.6631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0899    2.7775   -4.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    1.8727   -3.8107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1383    0.5811   -4.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6875   -0.3638   -3.2622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7175    0.3265   -2.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
   -9.3041    3.3438   -4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8156    3.4716   -4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100413D          

105112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0040552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]23O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[C@@]44C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@]12C([H])([H])[H])[C@]([H])(O3)C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
IGLQSEIGKREACI-VYWUFNEXSA-N

> <FORMULA>
C37H58O10

> <MOLECULAR_WEIGHT>
662.861

> <EXACT_MASS>
662.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.14851410355314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-4,5-dihydroxy-2-{[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-9-yl]oxy}oxan-3-yl acetate

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.4245560943333317

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.097651793158043

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.524072066204553

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1327217527284814

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
168.64690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-4,5-dihydroxy-2-{[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-9-yl]oxy}oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
   -9.3041    3.3438   -4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8156    3.4716   -4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0575    3.5365   -3.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0098    3.6451   -6.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2053    2.3840   -5.6631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0899    2.7775   -4.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    1.8727   -3.8107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1383    0.5811   -4.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.3638   -3.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    0.3265   -2.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2612    0.2707   -2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5082   -1.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7874   -2.0345   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -2.8901   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -2.1019    0.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2767   -1.4917   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -2.9298    1.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6366   -4.0749    2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -2.8923    3.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2910   -1.6990    2.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -1.8653    2.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2876   -2.3535    3.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0157   -0.8051    5.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -2.3393    6.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5746    3.7794   -2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    3.2338   -3.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4412    3.7554   -8.0499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6528    4.8096   -7.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    3.9018   -7.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3420    5.2321   -7.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3513    1.1566   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.2813   -3.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -2.3199   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -2.3483   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315   -3.4532   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -3.6609   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9869   -0.9333   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7242   -3.1541    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9914   -5.6626    0.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -4.8123   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -5.6177    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2074   -4.9786    2.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2972   -0.1921    5.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -0.7210    5.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4070    3.4087   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365    4.3969   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    4.4468   -2.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9219    3.9832   -4.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265    1.7831   -8.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3686    3.8887   -9.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    5.6253   -7.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5303    3.2113   -8.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515    5.2968   -7.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 33  1  0
 16 15  1  0
 15 14  1  0
  2  1  1  0
 11 12  1  6
 44 43  1  0
 39 40  1  1
  2  3  2  0
 39 41  1  0
  9  8  1  0
 33 34  1  1
  8  7  1  0
 43 42  1  0
 13 14  1  6
 11 13  1  0
 35 13  1  0
 13 12  1  0
 42  6  1  0
 16 17  1  6
 16 33  1  0
 44 45  1  0
  9 10  1  0
 33 31  1  0
 31 24  1  0
 18 16  1  0
 18 24  1  0
  8 39  1  0
 39 38  1  0
 11 10  1  0
 11 38  1  0
 46 47  1  0
 18 19  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
  6  5  1  0
 22 26  1  0
  5  4  1  0
 26 27  1  0
 38 37  1  0
 27 28  1  0
 37 36  1  0
 27 29  1  0
 36 35  1  0
 26 25  1  0
  5 46  1  0
 19 20  1  0
 24 25  1  1
  4  2  1  0
 27 30  1  1
 46 44  1  0
 31 32  1  0
  6  7  1  0
 47105  1  0
 45103  1  0
  6 52  1  1
 44102  1  6
 46104  1  6
  5 51  1  1
 43100  1  0
 43101  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  9 54  1  0
  9 55  1  0
  8 53  1  1
 10 56  1  0
 10 57  1  0
 38 93  1  1
 37 91  1  0
 37 92  1  0
 36 89  1  0
 36 90  1  0
 35 88  1  6
 15 62  1  0
 15 63  1  0
 14 60  1  0
 14 61  1  0
 12 58  1  0
 12 59  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
 31 83  1  6
 18 67  1  1
 22 74  1  1
 21 72  1  0
 21 73  1  0
 19 68  1  6
 26 75  1  1
 28 76  1  0
 28 77  1  0
 28 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 30 82  1  0
 32 84  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -9.304   3.344  -4.416  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.816   3.472  -4.520  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.058   3.537  -3.565  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.439   3.490  -5.828  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.010   3.645  -6.072  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.205   2.384  -5.663  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.090   2.777  -4.867  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.748   1.873  -3.811  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.138   0.581  -4.370  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.688  -0.364  -3.262  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.718   0.327  -2.318  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.261   0.271  -2.697  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.714  -0.508  -1.470  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.787  -2.034  -1.608  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.219  -2.890  -0.820  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.110  -2.102   0.143  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.277  -1.492  -0.690  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.692  -2.930   1.338  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.985  -3.752   1.132  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.754  -5.033   0.334  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.637  -4.075   2.494  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.573  -2.892   3.482  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.291  -1.699   2.734  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.898  -1.865   2.462  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.288  -2.353   3.674  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.361  -2.967   4.416  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.566  -2.266   5.786  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.016  -0.805   5.682  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.273  -2.339   6.611  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.578  -2.991   6.503  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.203  -0.561   1.985  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.561   0.131   3.057  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.216  -1.038   0.885  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.056  -1.645   1.560  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.202   0.072  -0.121  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.171   1.112   0.458  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.495   2.188  -0.575  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.341   1.590  -1.708  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.786   2.608  -2.815  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.575   3.779  -2.176  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.589   3.234  -3.564  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.780   1.646  -6.815  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.877   2.391  -7.644  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.441   3.755  -8.050  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.653   4.810  -7.482  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.886   3.902  -7.582  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.342   5.232  -7.895  0.00  0.00           O+0
HETATM   48  H   UNK     0      -9.785   4.183  -4.925  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.625   2.394  -4.852  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.597   3.363  -3.363  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.681   4.531  -5.513  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.854   1.709  -5.094  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.665   1.618  -3.261  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.871   0.058  -4.994  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.300   0.818  -5.036  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.557  -0.714  -2.691  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.245  -1.247  -3.735  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.351   1.157  -2.564  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.027  -0.281  -3.587  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.682  -2.320  -2.662  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.801  -2.348  -1.329  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.832  -3.453  -1.535  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.343  -3.661  -0.277  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.937  -0.821  -1.481  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.987  -0.933  -0.073  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.841  -2.277  -1.205  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.922  -3.638   1.673  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.724  -3.154   0.586  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.991  -5.663   0.804  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.433  -4.812  -0.687  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.678  -5.618   0.266  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.693  -4.315   2.310  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.207  -4.979   2.943  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.524  -2.801   4.016  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.095  -4.013   4.611  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.297  -0.192   5.132  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.995  -0.721   5.199  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.139  -0.366   6.679  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.956  -3.380   6.743  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.456  -1.784   6.140  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.427  -1.935   7.618  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.705  -2.552   7.363  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.945   0.130   1.571  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.381  -0.550   3.735  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.846  -2.544   2.143  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.827  -1.915   0.835  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.522  -0.936   2.252  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.712   0.637  -0.355  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.722   1.594   1.333  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.108   0.649   0.785  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.052   2.984  -0.068  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.568   2.635  -0.949  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.268   1.245  -1.222  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.407   3.409  -1.567  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.937   4.397  -1.535  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.994   4.447  -2.937  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.008   2.491  -4.117  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.907   3.746  -2.878  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.922   3.983  -4.292  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.727   1.783  -8.543  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.904   2.475  -7.146  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.369   3.889  -9.135  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.174   5.625  -7.625  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.530   3.211  -8.141  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.252   5.297  -7.549  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   46   51                                             
CONECT    6   42    5    7   52                                             
CONECT    7    8    6                                                       
CONECT    8    9    7   39   53                                             
CONECT    9    8   10   54   55                                             
CONECT   10    9   11   56   57                                             
CONECT   11   12   13   10   38                                             
CONECT   12   11   13   58   59                                             
CONECT   13   14   11   35   12                                             
CONECT   14   15   13   60   61                                             
CONECT   15   16   14   62   63                                             
CONECT   16   15   17   33   18                                             
CONECT   17   16   64   65   66                                             
CONECT   18   16   24   19   67                                             
CONECT   19   18   21   20   68                                             
CONECT   20   19   69   70   71                                             
CONECT   21   22   19   72   73                                             
CONECT   22   23   21   26   74                                             
CONECT   23   24   22                                                       
CONECT   24   31   18   23   25                                             
CONECT   25   26   24                                                       
CONECT   26   22   27   25   75                                             
CONECT   27   26   28   29   30                                             
CONECT   28   27   76   77   78                                             
CONECT   29   27   79   80   81                                             
CONECT   30   27   82                                                       
CONECT   31   33   24   32   83                                             
CONECT   32   31   84                                                       
CONECT   33   35   34   16   31                                             
CONECT   34   33   85   86   87                                             
CONECT   35   33   13   36   88                                             
CONECT   36   37   35   89   90                                             
CONECT   37   38   36   91   92                                             
CONECT   38   39   11   37   93                                             
CONECT   39   40   41    8   38                                             
CONECT   40   39   94   95   96                                             
CONECT   41   39   97   98   99                                             
CONECT   42   43    6                                                       
CONECT   43   44   42  100  101                                             
CONECT   44   43   45   46  102                                             
CONECT   45   44  103                                                       
CONECT   46   47    5   44  104                                             
CONECT   47   46  105                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   26                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  224    0
END

RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
   -9.3041    3.3438   -4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8156    3.4716   -4.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0575    3.5365   -3.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4388    3.4898   -5.8279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0098    3.6451   -6.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2053    2.3840   -5.6631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0899    2.7775   -4.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    1.8727   -3.8107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1383    0.5811   -4.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.3638   -3.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    0.3265   -2.3184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2612    0.2707   -2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.5082   -1.4700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7874   -2.0345   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -2.8901   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103   -2.1019    0.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2767   -1.4917   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -2.9298    1.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9853   -3.7522    1.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7540   -5.0328    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -4.0749    2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -2.8923    3.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2910   -1.6990    2.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -1.8653    2.4622 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2876   -2.3535    3.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -2.9667    4.4156 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5658   -2.2660    5.7864 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0157   -0.8051    5.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -2.3393    6.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775   -2.9912    6.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -0.5610    1.9853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5607    0.1307    3.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -1.0377    0.8852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0560   -1.6449    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016    0.0715   -0.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1705    1.1124    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3408    1.5902   -1.7076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7864    2.6082   -2.8149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5746    3.7794   -2.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    3.2338   -3.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    1.6461   -6.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765    2.3914   -7.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4412    3.7554   -8.0499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6528    4.8096   -7.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861    3.9018   -7.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.5966    3.3627   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815    4.5310   -5.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8538    1.7094   -5.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8711    0.0578   -4.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4273   -1.9350    7.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -2.5518    7.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3807   -0.5502    3.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7119    0.6370   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    1.5937    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077    0.6493    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2515    5.2968   -7.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
Cimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)	ChEBI
Cimigenol 3-O-(2-O-acetyl-a-L-arabinopyranoside)	Generator
Cimigenol 3-O-(2-O-acetyl-α-L-arabinopyranoside)	Generator

Chemical Formula

C₃₇H₅₈O₁₀

Average Mass

662.8610 Da

Monoisotopic Mass

662.40300 Da

IUPAC Name

(2S,3R,4S,5S)-4,5-dihydroxy-2-{[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracosan-9-yl]oxy}oxan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]23O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[C@@]44C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]5([H])[C@]12C([H])([H])[H])[C@]([H])(O3)C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H58O10/c1-18-15-21-28(32(5,6)42)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(44-19(2)38)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)41/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1

InChI Key

IGLQSEIGKREACI-VYWUFNEXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea cimicifuga	JEOL database	Nian, Y., et al, Phytochem. 72, 1473 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxepane
Oxane
Monosaccharide
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cimicifoetiside (CHEBI:37779 )
Cycloartanols and derivatives (LMST01100006 )

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	2.98	ALOGPS
logP	3.42	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	168.65 m³·mol⁻¹	ChemAxon
Polarizability	74.15 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13148745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

37779

Good Scents ID

Not Available

References

General References

Nian, Y., et al. (2011). Nian, Y., et al, Phytochem. 72, 1473 (2011). Phytochem..

Showing NP-Card for 2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside (NP0040552)

MOL for NP0040552 (2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside)

3D MOL for NP0040552 (2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside)

3D SDF for NP0040552 (2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside)

3D-SDF for NP0040552 (2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside)

PDB for NP0040552 (2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside)

3D PDB for NP0040552 (2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside)

SMILES for NP0040552 (2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside)

INCHI for NP0040552 (2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside)

Structure for NP0040552 (2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside)

3D Structure for NP0040552 (2'-O-acetyl-24-epi-cimigenol-3-O-alpha-L-arabinopyranoside)