NP-MRD: Showing NP-Card for Dehydroborapetoside B (NP0141118)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 22:11:53 UTC

Updated at

2022-06-29 22:11:53 UTC

NP-MRD ID

NP0141118

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dehydroborapetoside B

Description

Dehydroborapetoside B belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Dehydroborapetoside B is found in Tinospora crispa. It was first documented in 2022 (PMID: 35868824). Based on a literature review a significant number of articles have been published on Dehydroborapetoside B (PMID: 35868823) (PMID: 35868819) (PMID: 35868782) (PMID: 35868776).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200112D          

 39 43  0  0  1  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -1.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -1.7701    0.0000 C   0  0  0  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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  1  0  0  0
 11 22  1  1  0  0  0
 10 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  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
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
  4 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    2.5680    4.5312   -1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    3.5664   -1.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    2.7638   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    2.8964    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    1.7733   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    1.6782   -2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    0.6964   -2.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2489    1.1759   -3.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372    0.6219   -1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.5661    0.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3209   -0.7305    0.7457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5063   -1.8677   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -0.4975    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0843   -1.3671    2.4717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2457   -2.2215    2.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5825   -2.0014    2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3046   -3.0346    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4611   -3.8425    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -3.4060    1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -2.2619    2.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857   -1.8063    2.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.8978    3.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -1.1537    1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -0.9796    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -0.3225    0.2534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7022    0.0019    0.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -0.5814   -0.4501 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4116   -1.5350    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -1.0303    0.6259 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4826   -0.1308    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    1.0265    1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866   -0.3775   -0.3846 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6906   -1.0355   -0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -0.3052   -1.6815 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4065    0.4671   -2.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    0.2752   -1.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7251    0.3457   -2.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4854    0.8996    0.1543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2378    1.6641    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    4.8394   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    4.1280   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    5.4509   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    2.3050   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -0.2880   -2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    1.9770   -3.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -0.2631   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    1.4933   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612    1.3512    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -1.9852   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -1.8535   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -2.8185    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4891   -0.5551    0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    0.5812    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4829   -0.7418    3.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9832   -1.1558    2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3716   -3.1753    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -3.8597    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -1.3078    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044   -1.0155   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032   -1.2138   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   -1.9543    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -0.6434    2.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    0.2232    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206    1.3082    2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    0.6825   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722   -2.0125   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840   -1.3054   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    1.3631   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    1.3104   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    1.1821   -3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    1.2447    2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    2.7294    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.4160    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  1
 14 15  1  0
 15 19  2  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 38  5  1  0
 16 15  1  0
 38 10  1  0
 23 11  1  0
 36 27  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  7 44  1  6
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  1
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 24 58  1  0
 25 59  1  6
 27 60  1  6
 29 61  1  1
 30 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  1
 33 66  1  0
 34 67  1  6
 35 68  1  0
 36 69  1  1
 37 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
 19 57  1  0
 17 56  1  0
 16 55  1  0
M  END


  Mrv1652306302200112D          

 39 43  0  0  1  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -1.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -1.7701    0.0000 C   0  0  0  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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  1  0  0  0
 11 22  1  1  0  0  0
 10 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  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
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 26 33  1  1  0  0  0
 25 34  1  6  0  0  0
  4 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C[C@H](O)C[C@H]2[C@]3(C)C[C@H](OC(=O)C3=C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]12C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,8,11,13,16-22,25,28-32H,7,9-10H2,1-3H3/t13-,16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1

> <INCHI_KEY>
CGKGCFDWGXCUDW-CGNVXPGMSA-N

> <FORMULA>
C27H34O12

> <MOLECULAR_WEIGHT>
550.557

> <EXACT_MASS>
550.205026535

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.494   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.564   4.771   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874   8.772   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.414   6.105   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.724   7.438   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.494   8.772   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.184  10.106   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.104  10.106   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.564   7.438   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.025  -2.058   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.345  -3.565   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.012  -4.335   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.867  -3.304   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12   16   22                                             
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   14                                                            
CONECT   22   11                                                            
CONECT   23   10   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
CONECT   35    4   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₁₂

Average Mass

550.5570 Da

Monoisotopic Mass

550.20503 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C[C@H](O)C[C@H]2[C@]3(C)C[C@H](OC(=O)C3=C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]12C)C1=COC=C1

InChI Identifier

InChI=1S/C27H34O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,8,11,13,16-22,25,28-32H,7,9-10H2,1-3H3/t13-,16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1

InChI Key

CGKGCFDWGXCUDW-CGNVXPGMSA-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
Tinospora crispa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Heteroaromatic compound
Furan
Carboxylic acid ester
Lactone
Secondary alcohol
Polyol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

30772628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46211471

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tian C, Mahara G, Zhang H, Tan X: Association of immunoglobulin G N-glycosylation with carotid atherosclerotic plaque phenotypes and actual clinical cardiovascular events: a study protocol for a longitudinal prospective cohort study. BMJ Open. 2022 Jul 22;12(7):e058922. doi: 10.1136/bmjopen-2021-058922. [PubMed:35868824 ]
Maita H, Kobayashi T, Akimoto T, Matsuoka F, Funakoshi S, Osawa H, Kato H: Clinical diagnosis of seasonal influenza by physicians: a retrospective observational study. BMJ Open. 2022 Jul 22;12(7):e055910. doi: 10.1136/bmjopen-2021-055910. [PubMed:35868823 ]
Zamzmi G, Rajaraman S, Hsu LY, Sachdev V, Antani S: Real-time echocardiography image analysis and quantification of cardiac indices. Med Image Anal. 2022 Aug;80:102438. doi: 10.1016/j.media.2022.102438. Epub 2022 Jun 9. [PubMed:35868819 ]
Dong X, Wang H, Zhang H, Li M, Huang Z, Wang Q, Li X: Copper-thiosemicarbazone complexes conjugated-cellulose fibers: Biodegradable materials with antibacterial capacity. Carbohydr Polym. 2022 Oct 15;294:119839. doi: 10.1016/j.carbpol.2022.119839. Epub 2022 Jul 8. [PubMed:35868782 ]
Reichembach LH, de Oliveira Petkowicz CL: New findings on acid-extractable pectins from soy hull. Carbohydr Polym. 2022 Oct 15;294:119831. doi: 10.1016/j.carbpol.2022.119831. Epub 2022 Jul 7. [PubMed:35868776 ]

Showing NP-Card for Dehydroborapetoside B (NP0141118)

MOL for NP0141118 (Dehydroborapetoside B)

3D MOL for NP0141118 (Dehydroborapetoside B)

3D SDF for NP0141118 (Dehydroborapetoside B)

3D-SDF for NP0141118 (Dehydroborapetoside B)

PDB for NP0141118 (Dehydroborapetoside B)

3D PDB for NP0141118 (Dehydroborapetoside B)

SMILES for NP0141118 (Dehydroborapetoside B)

INCHI for NP0141118 (Dehydroborapetoside B)

Structure for NP0141118 (Dehydroborapetoside B)

3D Structure for NP0141118 (Dehydroborapetoside B)