NP-MRD: Showing NP-Card for cimicifoetiside b (NP0315149)

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Record Information

Version

2.0

Created at

2022-09-11 13:38:17 UTC

Updated at

2022-09-11 13:38:18 UTC

NP-MRD ID

NP0315149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cimicifoetiside b

Description

Cimicifoetiside B 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 b is considered to be a sterol. cimicifoetiside b is found in Actaea cimicifuga. Based on a literature review very few articles have been published on cimicifoetiside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309112215382D          

 50 57  0  0  1  0            999 V2000
    7.4433    3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027    4.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    3.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    4.1336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6991    3.9370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4687    3.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.9482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4372    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    2.5549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8347    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    2.3582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0335    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.9650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.8204    2.1626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1253    2.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    2.7579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1380    3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    3.0183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6532    3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    4.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    3.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928    4.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155    5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    5.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    3.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9233    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    3.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    3.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0966    3.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    4.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3585    5.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    5.5214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7306    4.9258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5318    5.1225    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
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
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 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END

     RDKit          3D

110117  0  0  0  0  0  0  0  0999 V2000
    8.1824    1.4989   -2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2102    0.9169   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824    1.4607   -0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4417   -0.1730   -0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262   -0.6576    0.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
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 21 22  1  0
 22 23  1  0
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 38 39  1  0
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 40 41  1  0
 41 11  1  0
 11 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  8 42  1  0
 42 43  1  0
 42 44  1  0
 18 19  1  0
  5  6  1  0
 26 22  1  0
 16 36  1  0
 18 24  1  0
 13 38  1  0
 42 41  1  0
 13 11  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
 19 71  1  6
 21 75  1  0
 21 76  1  0
 22 77  1  6
 26 78  1  1
 28 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 34 88  1  6
 35 89  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  6
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  1
 12 61  1  0
 12 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  1
 10 59  1  0
 10 60  1  0
  9 57  1  0
  9 58  1  0
  8 56  1  6
  6 55  1  6
 46105  1  0
 46106  1  0
 47107  1  6
 48108  1  0
 49109  1  6
 50110  1  0
  5 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
M  END

  Mrv1652309112215382D          

 50 57  0  0  1  0            999 V2000
    7.4433    3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027    4.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    3.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    4.1336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6991    3.9370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4687    3.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.9482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4372    2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    2.5549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8347    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    2.3582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0335    1.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.9650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6471    1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    1.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6727    1.2219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3522    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.1626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1253    2.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    2.7579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1380    3.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    3.0183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6532    3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554    4.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3759    3.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928    4.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1155    5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    5.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    3.2332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7891    4.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    2.7609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0432    3.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    2.9538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9233    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7245    3.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    3.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0966    3.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    4.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    4.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585    5.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    5.5214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3900    6.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    4.9258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5318    5.1225    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
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0315149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)OC(C)=O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]2(C)[C@@H]13)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1

> <INCHI_KEY>
DEEGQLBLXWGMCY-HNGFUVDTSA-N

> <FORMULA>
C39H60O11

> <MOLECULAR_WEIGHT>
704.898

> <EXACT_MASS>
704.413562752

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.97425729830492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-9-{[(2S,3R,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxy-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-22-yl]propan-2-yl acetate

> <JCHEM_LOGP>
3.865681504666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.121225662881699

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.532573755452606

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52730274658835

> <JCHEM_POLAR_SURFACE_AREA>
150.21

> <JCHEM_REFRACTIVITY>
177.79840000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-9-{[(2S,3R,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxy-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-22-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      13.894   5.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.828   6.971   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.258   8.450   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.333   6.604   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.267   7.716   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.772   7.349   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.342   5.870   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.846   5.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.416   4.024   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.920   3.657   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.855   4.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.425   3.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.359   4.402   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.929   2.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.434   2.556   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.632   3.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.208   2.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.186   3.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.122   2.281   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.524   0.862   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.698   2.531   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.265   4.037   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.967   4.537   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.793   5.148   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.991   6.324   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.470   5.634   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.819   6.377   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.077   7.726   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.562   5.028   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.168   7.119   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.200   8.659   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.549   9.402   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.882   9.456   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.480   6.035   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.473   7.575   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.200   5.154   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.081   6.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.293   5.514   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.723   6.993   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.219   7.360   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.285   6.248   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.780   6.615   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.466   8.122   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.854   7.719   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.706   8.461   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.136   9.940   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.631  10.307   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.061  11.785   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.697   9.195   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.193   9.562   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   49                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   41                                             
CONECT   12   11   13                                                       
CONECT   13   12   11   14   38                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   36                                             
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   18   25   34                                             
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   24   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   16   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   13   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   11   42                                                  
CONECT   42   41    8   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    6   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    5   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Value	Source
(23R,24S)-25-Acetoxy-15alpha-hydroxy-16beta,23:16alpha,24-diepoxy-9beta,19-cyclolanostan-3beta-yl 2-O-acetyl-alpha-L-arabinopyranoside	ChEBI
25-O-Acetylcimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)	ChEBI
(23R,24S)-25-Acetoxy-15a-hydroxy-16b,23:16a,24-diepoxy-9b,19-cyclolanostan-3b-yl 2-O-acetyl-a-L-arabinopyranoside	Generator
(23R,24S)-25-Acetoxy-15α-hydroxy-16β,23:16α,24-diepoxy-9β,19-cyclolanostan-3β-yl 2-O-acetyl-α-L-arabinopyranoside	Generator
25-O-Acetylcimigenol 3-O-(2-O-acetyl-a-L-arabinopyranoside)	Generator
25-O-Acetylcimigenol 3-O-(2-O-acetyl-α-L-arabinopyranoside)	Generator

Chemical Formula

C₃₉H₆₀O₁₁

Average Mass

704.8980 Da

Monoisotopic Mass

704.41356 Da

IUPAC Name

2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-9-{[(2S,3R,4S,5S)-3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxy-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-22-yl]propan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)OC(C)=O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]2(C)[C@@H]13)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O)C5(C)C

InChI Identifier

InChI=1S/C39H60O11/c1-19-16-23-30(34(6,7)48-21(3)41)50-39(49-23)29(19)35(8)14-15-38-18-37(38)13-12-26(47-31-28(46-20(2)40)27(43)22(42)17-45-31)33(4,5)24(37)10-11-25(38)36(35,9)32(39)44/h19,22-32,42-44H,10-18H2,1-9H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-,30+,31+,32-,35-,36-,37-,38+,39+/m1/s1

InChI Key

DEEGQLBLXWGMCY-HNGFUVDTSA-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 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
O-glycosyl compound
Glycosyl compound
Oxepane
Ketal
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cimicifoetiside (CHEBI:37780 )
Cycloartanols and derivatives (LMST01100007 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.87	ChemAxon
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	150.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	177.8 m³·mol⁻¹	ChemAxon
Polarizability	78.97 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	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

13148732

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16019986

PDB ID

Not Available

ChEBI ID

37780

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for cimicifoetiside b (NP0315149)

MOL for NP0315149 (cimicifoetiside b)

3D MOL for NP0315149 (cimicifoetiside b)

3D SDF for NP0315149 (cimicifoetiside b)

3D-SDF for NP0315149 (cimicifoetiside b)

PDB for NP0315149 (cimicifoetiside b)

3D PDB for NP0315149 (cimicifoetiside b)

SMILES for NP0315149 (cimicifoetiside b)

INCHI for NP0315149 (cimicifoetiside b)

Structure for NP0315149 (cimicifoetiside b)

3D Structure for NP0315149 (cimicifoetiside b)