NP-MRD: Showing NP-Card for Borapetoside F (NP0141117)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 22:11:50 UTC

Updated at

2024-05-11 02:07:50 UTC

NP-MRD ID

NP0141117

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Borapetoside F

Description

Borapetoside F belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Borapetoside F is found in Tinospora cordifolia and Tinospora crispa. It was first documented in 2020 (PMID: 31606561). Based on a literature review very few articles have been published on Borapetoside F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200112D          

 38 42  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  0  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
    0.7145    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
 11 21  1  1  0  0  0
 10 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  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
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 26 31  1  6  0  0  0
 25 32  1  1  0  0  0
 24 33  1  6  0  0  0
  4 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
M  END

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   -1.7675    5.3253    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    4.2056    1.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581    3.0959    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321    3.0770   -0.5344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    1.9494    1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    2.0306    2.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.9692    3.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    0.0947    2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    0.4506    1.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4526   -0.6547    0.3221 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5681   -1.1388    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -0.3366   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -1.4867   -1.8607 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6326   -1.4733   -2.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719   -1.9141   -2.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8035   -1.7192   -3.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -1.1951   -4.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995   -1.0297   -3.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -2.7591   -1.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -2.9868   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -4.0615   -0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -1.7461    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -1.7108    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -0.5127    0.9731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6914   -0.4227    0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496   -0.4479    1.0029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5644   -1.5904    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225   -1.5777   -0.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1935   -1.5970   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390   -2.7773   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1575   -0.4807   -0.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2701   -0.8032    0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    0.8604   -0.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8876    1.4708   -1.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151    0.7394    1.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6501    0.5649    2.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3268    0.7286    0.5998 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2148    0.9463   -0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889    6.2014    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    5.5782    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    5.1521   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214    2.9701    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    1.5133    4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1938    0.4020    4.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    0.2064    2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549   -0.9379    2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    1.3915    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.6530    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388   -0.3462    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -1.8334    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    0.4846   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -0.0043   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -1.5074   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9884   -2.3245   -1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8505   -1.9853   -2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -0.6134   -4.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -2.6125    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527   -0.5722    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843   -0.5722    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126   -2.5547   -0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -0.6939   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.7502   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -2.6716   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731   -0.4083   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1074   -1.4939    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553    1.5248    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570    2.4134   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196    1.7035    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167    0.0990    2.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    1.0172   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747   -0.0225   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    1.8135   -1.2851 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
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  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
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 24 37  1  0
 37 38  1  6
 13 14  1  0
 14 18  2  0
 18 17  1  0
 17 16  1  0
 16 15  2  0
 37  5  1  0
 15 14  1  0
 37  9  1  0
 22 10  1  0
 35 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  1
 11 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  6
 23 57  1  0
 24 58  1  1
 26 59  1  1
 28 60  1  6
 29 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  6
 32 65  1  0
 33 66  1  1
 34 67  1  0
 35 68  1  1
 36 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
 18 56  1  0
 16 55  1  0
 15 54  1  0
M  END


  Mrv1652306302200112D          

 38 42  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  0  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
    0.7145    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
 11 21  1  1  0  0  0
 10 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  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
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 26 31  1  6  0  0  0
 25 32  1  1  0  0  0
 24 33  1  6  0  0  0
  4 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CCC[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/C27H34O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-9,12,16-22,25,28-31H,4,6,10-11H2,1-3H3/t16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1

> <INCHI_KEY>
UQBSOXXWYBLSSJ-XVSQQVGKSA-N

> <FORMULA>
C27H34O11

> <MOLECULAR_WEIGHT>
534.558

> <EXACT_MASS>
534.210111915

$$$$

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  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.874   8.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.414   6.105   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.724   7.438   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.494   8.772   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.184  10.106   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.104  10.106   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.564   7.438   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.025  -2.058   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.345  -3.565   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.012  -4.335   0.000  0.00  0.00           C+0
HETATM   38  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   34                                                  
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   22                                                  
CONECT   11   10   12   16   21                                             
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
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   11                                                            
CONECT   22   10   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26                                                            
CONECT   32   25                                                            
CONECT   33   24                                                            
CONECT   34    4   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₁₁

Average Mass

534.5580 Da

Monoisotopic Mass

534.21011 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CCC[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/C27H34O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-9,12,16-22,25,28-31H,4,6,10-11H2,1-3H3/t16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1

InChI Key

UQBSOXXWYBLSSJ-XVSQQVGKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, CD₃OD, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
crispa		Not Available
Tinospora cordifolia	LOTUS Database	35616633
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

10250121

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21625636

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Parveen A, Wang YH, Fantoukh O, Alhusban M, Raman V, Ali Z, Khan IA: Development of a chemical fingerprint as a tool to distinguish closely related Tinospora species and quantitation of marker compounds. J Pharm Biomed Anal. 2020 Jan 30;178:112894. doi: 10.1016/j.jpba.2019.112894. Epub 2019 Sep 27. [PubMed:31606561 ]

Lam SH, Liu HK, Chung SY, Chang JL, Hong MX, Kuo SC, Liaw CC: Diterpenoids and Their Glycosides from the Stems of Tinospora crispa with Beta-Cell Protective Activity. J Nat Prod. 2023 Jun 23;86(6):1437-1448. doi: 10.1021/acs.jnatprod.3c00114. Epub 2023 May 18. [PubMed:37200063 ]

Showing NP-Card for Borapetoside F (NP0141117)

MOL for NP0141117 (Borapetoside F)

3D MOL for NP0141117 (Borapetoside F)

3D SDF for NP0141117 (Borapetoside F)

3D-SDF for NP0141117 (Borapetoside F)

PDB for NP0141117 (Borapetoside F)

3D PDB for NP0141117 (Borapetoside F)

SMILES for NP0141117 (Borapetoside F)

INCHI for NP0141117 (Borapetoside F)

Structure for NP0141117 (Borapetoside F)

3D Structure for NP0141117 (Borapetoside F)