NP-MRD: Showing NP-Card for 2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol (NP0217355)

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Record Information

Version

1.0

Created at

2022-09-05 17:40:43 UTC

Updated at

2022-09-05 17:40:44 UTC

NP-MRD ID

NP0217355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol

Description

Cimiaceroside B belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol is found in Actaea japonica and Actaea vaginata. It was first documented in 2011 (PMID: 21730919). Based on a literature review very few articles have been published on Cimiaceroside B (PMID: 22753039).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219402D          

 44 51  0  0  1  0            999 V2000
    6.0397    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755    2.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9482    1.9634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6801    2.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    1.0274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2806    0.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.1496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3042    0.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.9143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9427    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    1.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0653    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    0.9619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0606    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2180    1.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    2.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    4.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    3.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    4.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.7001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6208    2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    1.7501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4443    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    1.8503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1664    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.7280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 17 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 42  1  1  0  0  0
 13 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END

     RDKit          3D

100107  0  0  0  0  0  0  0  0999 V2000
    4.9233    0.3749   -2.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    0.5601   -1.2015 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2658    0.1868   -0.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1615    1.1315   -1.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879    1.2278   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9368    2.5340   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445    0.0642   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692    1.2179    1.1003 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1159    2.5135    1.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    0.3130    0.8324 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4915   -0.9466    1.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    0.8605    1.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -0.0887    1.0088 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7644    0.4239    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -0.3498    0.6278 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1063   -0.5486    2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7855   -0.7363    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    0.7230    1.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -1.5493    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5932   -1.0459    0.0226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5153   -0.0115   -0.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8241   -0.4192   -0.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5115    0.2692    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8326    1.5694    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9404    1.5568   -0.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6435    2.3943   -1.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9801    0.1299   -1.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7781    0.0691   -2.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5480   -0.2530   -1.4950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5722   -1.4205   -2.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -1.3271   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4585   -0.8321   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 57  1  0
 11 58  1  0
 13 59  1  1
 14 60  1  0
 14 61  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  1
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  1
 38 91  1  0
 38 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  1
 36 89  1  0
 36 90  1  0
 35 87  1  0
 35 88  1  0
 24 77  1  1
 26 78  1  1
 28 79  1  0
 28 80  1  0
 29 81  1  1
 30 82  1  0
 31 83  1  1
 32 84  1  0
 33 85  1  6
 34 86  1  0
 22 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 23 76  1  0
M  END


  Mrv1652309052219402D          

 44 51  0  0  1  0            999 V2000
    6.0397    3.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755    2.2526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9482    1.9634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6801    2.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2683    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    1.0274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2806    0.2955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0841    1.1496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3042    0.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    0.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.9143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9427    0.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545    1.1121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0653    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    0.9619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0606    0.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039    0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    1.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2180    1.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    2.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    3.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    4.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    3.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    4.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    1.7001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6208    2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759    1.7501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4443    2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    1.8503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1664    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.7280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 17 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44 42  1  1  0  0  0
 13 44  1  0  0  0  0
  2 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)C4CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](OC1OCC(O)C(O)C1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3/t17-,18?,19-,20-,21?,22-,23-,24?,25?,26+,27?,28+,31+,32-,33+,34-,35-/m0/s1

> <INCHI_KEY>
RQTXEZTYXQREQG-CFLGINFBSA-N

> <FORMULA>
C35H56O9

> <MOLECULAR_WEIGHT>
620.824

> <EXACT_MASS>
620.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.35263995420274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-7-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
3.0198276869999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.170247459313618

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.11848677616218

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
159.5172

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-7-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.274   5.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.528   4.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.970   3.665   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.336   4.376   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.434   3.296   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.393   4.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.733   2.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.747   1.918   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.457   0.552   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.224   2.146   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.635   0.662   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.035   1.167   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.593   1.707   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.226   0.996   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.128   2.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.589   0.634   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.591   1.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.904   0.604   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.366   0.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.517   1.796   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.980   1.702   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.339   0.204   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.567   1.088   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.130   2.987   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.407   2.893   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.256   4.178   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.794   4.084   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.643   5.369   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.956   6.747   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.805   8.031   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.418   6.840   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.731   8.218   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.569   5.556   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.968   5.649   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.818   4.364   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.355   4.458   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.205   3.173   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.892   4.551   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.742   3.267   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.429   4.645   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.966   4.738   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.816   3.454   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.644   4.752   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.339   3.226   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   42                                             
CONECT   16   15                                                            
CONECT   17   15   18   39                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   37                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33                                                            
CONECT   35   24   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   20   38   39                                             
CONECT   38   37   39                                                       
CONECT   39   38   17   37   40                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   15   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   13    2                                                  
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₉

Average Mass

620.8240 Da

Monoisotopic Mass

620.39243 Da

IUPAC Name

2-{[(1S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0^{2,12}.0^{5,10}.0^{10,12}.0^{16,24}.0^{18,22}]pentacosan-7-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H]2OC(C)(C)[C@@H](O)[C@@]2(O)O[C@H]2C[C@@]3(C)C4CC[C@@H]5[C@]6(C[C@@]46CC[C@]3(C)[C@@H]12)CC[C@H](OC1OCC(O)C(O)C1O)C5(C)C

InChI Identifier

InChI=1S/C35H56O9/c1-17-23-19(43-35(40)26(17)44-30(4,5)28(35)39)14-32(7)21-9-8-20-29(2,3)22(42-27-25(38)24(37)18(36)15-41-27)10-11-33(20)16-34(21,33)13-12-31(23,32)6/h17-28,36-40H,8-16H2,1-7H3/t17-,18?,19-,20-,21?,22-,23-,24?,25?,26+,27?,28+,31+,32-,33+,34-,35-/m0/s1

InChI Key

RQTXEZTYXQREQG-CFLGINFBSA-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 japonica	LOTUS Database	35616633
Actaea vaginata	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
24-hydroxysteroid
23-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Furopyran
Pyran
Monosaccharide
Oxane
Tetrahydrofuran
Furan
Secondary alcohol
Hemiacetal
Polyol
Acetal
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	3.02	ChemAxon
pKa (Strongest Acidic)	10.12	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	159.52 m³·mol⁻¹	ChemAxon
Polarizability	70.35 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

C00031678

Chemspider ID

353530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

398801

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee JH, Cuong TD, Kwack SJ, Seok JH, Lee JK, Jeong JY, Woo MH, Choi JS, Lee HK, Min BS: Cycloartane-type triterpene glycosides from the rhizomes of Cimicifuga heracleifolia and their anticomplementary activity. Planta Med. 2012 Aug;78(12):1391-4. doi: 10.1055/s-0032-1314980. Epub 2012 Jun 29. [PubMed:22753039 ]
Sun LR, Yan J, Zhou L, Li ZR, Qiu MH: Two new triterpene glycosides with monomethyl malonate groups from the rhizome of Cimifuga foetida L. Molecules. 2011 Jul 5;16(7):5701-8. doi: 10.3390/molecules16075701. [PubMed:21730919 ]
LOTUS database [Link]

Showing NP-Card for 2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol (NP0217355)

MOL for NP0217355 (2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0217355 (2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0217355 (2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0217355 (2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol)

PDB for NP0217355 (2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0217355 (2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0217355 (2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0217355 (2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol)

Structure for NP0217355 (2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0217355 (2-{[(1s,5r,7s,10r,12s,15r,16r,17s,18r,21r,22r,24s)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.0²,¹².0⁵,¹⁰.0¹⁰,¹².0¹⁶,²⁴.0¹⁸,²²]pentacosan-7-yl]oxy}oxane-3,4,5-triol)