NP-MRD: Showing NP-Card for tricalysioside P (NP0024932)

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Record Information

Version

2.0

Created at

2021-06-19 17:11:00 UTC

Updated at

2021-06-29 23:49:33 UTC

NP-MRD ID

NP0024932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tricalysioside P

Provided By

JEOL Database JEOL Logo

Description

(1S,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5-carboxylic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. tricalysioside P is found in Tricalysia dubia OHWI and Tricalysia dubia OHWI. tricalysioside P was first documented in 2007 (Otsuka, H., et al.). Based on a literature review very few articles have been published on (1S,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119113D          

 77 81  0  0  0  0            999 V2000
   -1.2866   -0.4053    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.0388    1.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1242    0.0880    1.8807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3365    0.6971    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.6595    0.5400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8935    2.9524    0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    3.9846    0.7920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2406    5.3125    1.2095 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2501    5.7243    0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    4.0758   -0.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6147    4.9960   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    2.7031   -1.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4967    2.7728   -2.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    1.6421   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5227    0.3657   -1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.1461    2.9500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    0.5528    4.3241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5594   -0.5432    4.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5297   -1.1628    5.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    0.0095    4.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -0.6434    4.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.3407    4.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -1.6043    3.2448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0605   -2.8721    3.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3828   -3.9865    2.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1974   -3.6325    1.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6477   -4.7390    0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0042   -4.9374   -1.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0030   -5.0701   -2.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3014   -5.2629   -3.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -3.8117   -1.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4917   -2.4434   -1.5972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6248   -1.9107   -0.6916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5052   -2.2357    0.8263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5263   -3.7202    0.2490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1896   -0.1511    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.0563    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    0.5321    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -0.4048    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.3721    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    3.7572    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    5.1945    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    6.1067    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    6.5327    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    4.4307   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    4.9053   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145    2.4277   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    1.8413   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.8223   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.2839   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    1.8337    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.7779    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    0.1264    4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    1.3653    5.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.8422    5.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -1.7169    5.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.3829    6.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    1.5204    4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.9548    3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -3.2348    4.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -2.6882    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -4.9050    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -4.2045    2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -4.4699    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -5.6884    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -5.8802   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -5.9386   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -4.1889   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -5.3546   -4.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -4.0970   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -2.4707   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -1.7253   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -0.8453   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -2.3406   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.3940    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -2.8808    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -4.6293    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 18 23  1  0  0  0  0
 31 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2  1  1  6  0  0  0
  3  4  1  0  0  0  0
  2 34  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 34 75  1  1  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 34 26  1  0  0  0  0
 31 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 27  1  0  0  0  0
 34 33  1  0  0  0  0
 26 35  1  0  0  0  0
 18 17  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  6  0  0  0
 16  3  1  0  0  0  0
 12 14  1  0  0  0  0
 14  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
  5  4  1  0  0  0  0
 14 15  1  0  0  0  0
 23 59  1  1  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
  3 39  1  1  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 31 70  1  6  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 22 58  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  1  0  0  0
 13 48  1  0  0  0  0
 12 47  1  1  0  0  0
 11 46  1  0  0  0  0
 10 45  1  6  0  0  0
  5 40  1  1  0  0  0
 14 49  1  6  0  0  0
 15 50  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  7 41  1  1  0  0  0
  9 44  1  0  0  0  0
M  END

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.2866   -0.4053    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.0388    1.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1242    0.0880    1.8807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3365    0.6971    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.6595    0.5400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8935    2.9524    0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    3.9846    0.7920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2406    5.3125    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    5.7243    0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    4.0758   -0.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6147    4.9960   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    2.7031   -1.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4967    2.7728   -2.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    1.6421   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5227    0.3657   -1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.1461    2.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    0.5528    4.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.5432    4.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5297   -1.1628    5.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    0.0095    4.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -0.6434    4.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.3407    4.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -1.6043    3.2448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0605   -2.8721    3.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -3.9865    2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.6325    1.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6477   -4.7390    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -4.9374   -1.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0030   -5.0701   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -5.2629   -3.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -3.8117   -1.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4917   -2.4434   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.9107   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -2.2357    0.8263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5263   -3.7202    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -0.1511    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.0563    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    0.5321    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -0.4048    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.3721    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    3.7572    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    5.1945    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    6.1067    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    6.5327    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    4.4307   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    4.9053   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145    2.4277   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    1.8413   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.8223   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.2839   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    1.8337    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.7779    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    0.1264    4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    1.3653    5.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.8422    5.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -1.7169    5.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.3829    6.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    1.5204    4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.9548    3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -3.2348    4.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -2.6882    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -4.9050    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -4.2045    2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -4.4699    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -5.6884    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -5.8802   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -5.9386   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -4.1889   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -5.3546   -4.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -4.0970   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -2.4707   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -1.7253   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -0.8453   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -2.3406   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.3940    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -2.8808    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -4.6293    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 18 23  1  0
 31 35  1  0
  2  3  1  0
  2 23  1  0
  2  1  1  6
  3  4  1  0
  2 34  1  0
 20 21  2  0
 23 24  1  0
 20 22  1  0
 24 25  1  0
 34 75  1  1
 26 25  1  1
 26 27  1  0
 34 26  1  0
 31 28  1  0
 28 29  1  0
 28 27  1  0
 34 33  1  0
 26 35  1  0
 18 17  1  0
 29 30  1  0
 32 33  1  0
 18 19  1  0
 16 17  1  0
 18 20  1  6
 16  3  1  0
 12 14  1  0
 14  5  1  0
  5  6  1  0
  6  7  1  0
  7 10  1  0
 10 12  1  0
  5  4  1  0
 14 15  1  0
 23 59  1  1
  8  9  1  0
 12 13  1  0
 10 11  1  0
  7  8  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 16 51  1  0
 16 52  1  0
  3 39  1  1
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 33 73  1  0
 33 74  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 32 71  1  0
 32 72  1  0
 31 70  1  6
 35 76  1  0
 35 77  1  0
 22 58  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  1
 13 48  1  0
 12 47  1  1
 11 46  1  0
 10 45  1  6
  5 40  1  1
 14 49  1  6
 15 50  1  0
  8 42  1  0
  8 43  1  0
  7 41  1  1
  9 44  1  0
M  END


  Mrv1652306192119113D          

 77 81  0  0  0  0            999 V2000
   -1.2866   -0.4053    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.0388    1.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1242    0.0880    1.8807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3365    0.6971    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.6595    0.5400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8935    2.9524    0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    3.9846    0.7920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2406    5.3125    1.2095 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2501    5.7243    0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    4.0758   -0.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6147    4.9960   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    2.7031   -1.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4967    2.7728   -2.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    1.6421   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5227    0.3657   -1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.1461    2.9500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    0.5528    4.3241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5594   -0.5432    4.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5297   -1.1628    5.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    0.0095    4.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -0.6434    4.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.3407    4.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -1.6043    3.2448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0605   -2.8721    3.2739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3828   -3.9865    2.4922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1974   -3.6325    1.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6477   -4.7390    0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0042   -4.9374   -1.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0030   -5.0701   -2.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3014   -5.2629   -3.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -3.8117   -1.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4917   -2.4434   -1.5972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6248   -1.9107   -0.6916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5052   -2.2357    0.8263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5263   -3.7202    0.2490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1896   -0.1511    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.0563    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    0.5321    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -0.4048    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.3721    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    3.7572    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    5.1945    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    6.1067    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    6.5327    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    4.4307   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    4.9053   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145    2.4277   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    1.8413   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.8223   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.2839   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    1.8337    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.7779    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    0.1264    4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    1.3653    5.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.8422    5.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -1.7169    5.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.3829    6.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    1.5204    4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.9548    3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -3.2348    4.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -2.6882    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -4.9050    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -4.2045    2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -4.4699    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -5.6884    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -5.8802   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -5.9386   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -4.1889   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -5.3546   -4.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -4.0970   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -2.4707   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -1.7253   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -0.8453   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -2.3406   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.3940    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -2.8808    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -4.6293    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 18 23  1  0  0  0  0
 31 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2  1  1  6  0  0  0
  3  4  1  0  0  0  0
  2 34  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 34 75  1  1  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 34 26  1  0  0  0  0
 31 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 27  1  0  0  0  0
 34 33  1  0  0  0  0
 26 35  1  0  0  0  0
 18 17  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  6  0  0  0
 16  3  1  0  0  0  0
 12 14  1  0  0  0  0
 14  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
  5  4  1  0  0  0  0
 14 15  1  0  0  0  0
 23 59  1  1  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
  3 39  1  1  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 31 70  1  6  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 22 58  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  1  0  0  0
 13 48  1  0  0  0  0
 12 47  1  1  0  0  0
 11 46  1  0  0  0  0
 10 45  1  6  0  0  0
  5 40  1  1  0  0  0
 14 49  1  6  0  0  0
 15 50  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  7 41  1  1  0  0  0
  9 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])C([H])([H])[C@]3(C([H])([H])[C@]4([H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O9/c1-24(23(32)33)7-6-18(35-22-21(31)20(30)19(29)15(12-28)34-22)25(2)16(24)5-8-26-9-13(3-4-17(25)26)14(10-26)11-27/h13-22,27-31H,3-12H2,1-2H3,(H,32,33)/t13-,14-,15-,16-,17+,18+,19-,20+,21-,22+,24-,25-,26+/m1/s1

> <INCHI_KEY>
ZRQYTEARUKAHHK-OLZWDFMMSA-N

> <FORMULA>
C26H42O9

> <MOLECULAR_WEIGHT>
498.613

> <EXACT_MASS>
498.282882932

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.42835819488043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.7951049759999992

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210548459486182

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.211212230498944

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5266319343550228

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
123.36659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -1.2866   -0.4053    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.0388    1.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1242    0.0880    1.8807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3365    0.6971    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.6595    0.5400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8935    2.9524    0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    3.9846    0.7920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2406    5.3125    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    5.7243    0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    4.0758   -0.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6147    4.9960   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    2.7031   -1.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4967    2.7728   -2.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    1.6421   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5227    0.3657   -1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.1461    2.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    0.5528    4.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.5432    4.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5297   -1.1628    5.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    0.0095    4.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -0.6434    4.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.3407    4.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -1.6043    3.2448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0605   -2.8721    3.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -3.9865    2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.6325    1.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6477   -4.7390    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -4.9374   -1.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0030   -5.0701   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -5.2629   -3.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -3.8117   -1.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4917   -2.4434   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.9107   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -2.2357    0.8263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5263   -3.7202    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -0.1511    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.0563    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    0.5321    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -0.4048    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.3721    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    3.7572    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    5.1945    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    6.1067    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    6.5327    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    4.4307   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    4.9053   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145    2.4277   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    1.8413   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.8223   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.2839   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    1.8337    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.7779    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    0.1264    4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    1.3653    5.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.8422    5.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -1.7169    5.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.3829    6.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    1.5204    4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.9548    3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -3.2348    4.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -2.6882    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -4.9050    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -4.2045    2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -4.4699    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -5.6884    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -5.8802   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -5.9386   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -4.1889   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -5.3546   -4.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -4.0970   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -2.4707   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -1.7253   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -0.8453   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -2.3406   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.3940    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -2.8808    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -4.6293    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 18 23  1  0
 31 35  1  0
  2  3  1  0
  2 23  1  0
  2  1  1  6
  3  4  1  0
  2 34  1  0
 20 21  2  0
 23 24  1  0
 20 22  1  0
 24 25  1  0
 34 75  1  1
 26 25  1  1
 26 27  1  0
 34 26  1  0
 31 28  1  0
 28 29  1  0
 28 27  1  0
 34 33  1  0
 26 35  1  0
 18 17  1  0
 29 30  1  0
 32 33  1  0
 18 19  1  0
 16 17  1  0
 18 20  1  6
 16  3  1  0
 12 14  1  0
 14  5  1  0
  5  6  1  0
  6  7  1  0
  7 10  1  0
 10 12  1  0
  5  4  1  0
 14 15  1  0
 23 59  1  1
  8  9  1  0
 12 13  1  0
 10 11  1  0
  7  8  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 16 51  1  0
 16 52  1  0
  3 39  1  1
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 33 73  1  0
 33 74  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 32 71  1  0
 32 72  1  0
 31 70  1  6
 35 76  1  0
 35 77  1  0
 22 58  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  1
 13 48  1  0
 12 47  1  1
 11 46  1  0
 10 45  1  6
  5 40  1  1
 14 49  1  6
 15 50  1  0
  8 42  1  0
  8 43  1  0
  7 41  1  1
  9 44  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.287  -0.405   1.209  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.004  -1.039   1.777  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.124   0.088   1.881  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.337   0.697   0.602  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.397   1.660   0.540  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.894   2.952   0.856  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.891   3.985   0.792  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.241   5.313   1.210  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.250   5.724   0.268  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.516   4.076  -0.608  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.615   4.996  -0.613  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.033   2.703  -1.037  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.497   2.773  -2.396  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.947   1.642  -0.898  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.523   0.366  -1.228  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.797   1.146   2.950  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.529   0.553   4.324  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.559  -0.543   4.341  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.530  -1.163   5.761  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.979   0.010   4.195  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.992  -0.643   4.003  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.080   1.341   4.359  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.191  -1.604   3.245  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.061  -2.872   3.274  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.383  -3.986   2.492  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.197  -3.632   1.019  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.648  -4.739   0.306  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.004  -4.937  -1.078  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.003  -5.070  -2.220  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.301  -5.263  -3.441  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.039  -3.812  -1.190  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.492  -2.443  -1.597  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.625  -1.911  -0.692  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.505  -2.236   0.826  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.526  -3.720   0.249  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.190  -0.151   0.150  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.154  -1.056   1.316  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.547   0.532   1.704  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.064  -0.405   2.167  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.191   1.372   1.242  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.667   3.757   1.535  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.743   5.194   2.178  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.990   6.107   1.289  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.843   6.533   0.622  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.785   4.431  -1.345  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.010   4.905  -1.504  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.915   2.428  -0.444  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.623   1.841  -2.669  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.145   1.822  -1.625  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.818  -0.284  -1.042  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.643   1.834   3.062  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.037   1.778   2.626  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.473   0.126   4.692  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.285   1.365   5.020  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.371  -1.842   5.936  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.399  -1.717   5.936  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.602  -0.383   6.529  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.037   1.520   4.247  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.812  -1.955   3.543  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.192  -3.235   4.298  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.063  -2.688   2.878  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.975  -4.905   2.595  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.593  -4.205   2.946  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.708  -4.470   0.240  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.601  -5.688   0.855  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.563  -5.880  -1.045  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.650  -5.939  -2.055  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.641  -4.189  -2.321  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.968  -5.355  -4.143  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.852  -4.097  -1.867  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.133  -2.471  -2.633  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.321  -1.725  -1.591  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.720  -0.845  -0.893  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.572  -2.341  -1.040  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.543  -2.394   1.163  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.202  -2.881   0.405  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.081  -4.629   0.518  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   23    1   34                                             
CONECT    3    2    4   16   39                                             
CONECT    4    3    5                                                       
CONECT    5   14    6    4   40                                             
CONECT    6    5    7                                                       
CONECT    7    6   10    8   41                                             
CONECT    8    9    7   42   43                                             
CONECT    9    8   44                                                       
CONECT   10    7   12   11   45                                             
CONECT   11   10   46                                                       
CONECT   12   14   10   13   47                                             
CONECT   13   12   48                                                       
CONECT   14   12    5   15   49                                             
CONECT   15   14   50                                                       
CONECT   16   17    3   51   52                                             
CONECT   17   18   16   53   54                                             
CONECT   18   23   17   19   20                                             
CONECT   19   18   55   56   57                                             
CONECT   20   21   22   18                                                  
CONECT   21   20                                                            
CONECT   22   20   58                                                       
CONECT   23   18    2   24   59                                             
CONECT   24   23   25   60   61                                             
CONECT   25   24   26   62   63                                             
CONECT   26   25   27   34   35                                             
CONECT   27   26   28   64   65                                             
CONECT   28   31   29   27   66                                             
CONECT   29   28   30   67   68                                             
CONECT   30   29   69                                                       
CONECT   31   32   35   28   70                                             
CONECT   32   31   33   71   72                                             
CONECT   33   34   32   73   74                                             
CONECT   34    2   75   26   33                                             
CONECT   35   31   26   76   77                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    5                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -1.2866   -0.4053    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.0388    1.7768 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1242    0.0880    1.8807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3365    0.6971    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.6595    0.5400 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8935    2.9524    0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    3.9846    0.7920 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2406    5.3125    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    5.7243    0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    4.0758   -0.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6147    4.9960   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    2.7031   -1.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4967    2.7728   -2.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    1.6421   -0.8984 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5227    0.3657   -1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.1461    2.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    0.5528    4.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -0.5432    4.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5297   -1.1628    5.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790    0.0095    4.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -0.6434    4.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0797    1.3407    4.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -1.6043    3.2448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0605   -2.8721    3.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -3.9865    2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.6325    1.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6477   -4.7390    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -4.9374   -1.0779 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0030   -5.0701   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -5.2629   -3.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -3.8117   -1.1905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4917   -2.4434   -1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.9107   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -2.2357    0.8263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5263   -3.7202    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896   -0.1511    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -1.0563    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    0.5321    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -0.4048    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    1.3721    1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    3.7572    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    5.1945    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896    6.1067    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    6.5327    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    4.4307   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099    4.9053   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145    2.4277   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    1.8413   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.8223   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.2839   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    1.8337    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    1.7779    2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4727    0.1264    4.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    1.3653    5.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -1.8422    5.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992   -1.7169    5.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.3829    6.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    1.5204    4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.9548    3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917   -3.2348    4.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -2.6882    2.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748   -4.9050    2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -4.2045    2.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -4.4699    0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -5.6884    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -5.8802   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -5.9386   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -4.1889   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -5.3546   -4.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -4.0970   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -2.4707   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -1.7253   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -0.8453   -0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723   -2.3406   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -2.3940    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021   -2.8808    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -4.6293    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 18 23  1  0
 31 35  1  0
  2  3  1  0
  2 23  1  0
  2  1  1  6
  3  4  1  0
  2 34  1  0
 20 21  2  0
 23 24  1  0
 20 22  1  0
 24 25  1  0
 34 75  1  1
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 34 26  1  0
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 34 33  1  0
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 32 33  1  0
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 16 17  1  0
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 12 14  1  0
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  5  6  1  0
  6  7  1  0
  7 10  1  0
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  5  4  1  0
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  8  9  1  0
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  7  8  1  0
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  1 37  1  0
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  8 43  1  0
  7 41  1  1
  9 44  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,4S,5R,8S,9S,10R,13R,14S)-14-(Hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0,.0,]hexadecane-5-carboxylate	Generator

Chemical Formula

C₂₆H₄₂O₉

Average Mass

498.6130 Da

Monoisotopic Mass

498.28288 Da

IUPAC Name

(1S,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

Traditional Name

(1S,4S,5R,8S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyl-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])C([H])([H])[C@]3(C([H])([H])[C@]4([H])C([H])([H])O[H])C([H])([H])C([H])([H])[C@]12[H]

InChI Identifier

InChI=1S/C26H42O9/c1-24(23(32)33)7-6-18(35-22-21(31)20(30)19(29)15(12-28)34-22)25(2)16(24)5-8-26-9-13(3-4-17(25)26)14(10-26)11-27/h13-22,27-31H,3-12H2,1-2H3,(H,32,33)/t13-,14-,15-,16-,17+,18+,19-,20+,21-,22+,24-,25-,26+/m1/s1

InChI Key

ZRQYTEARUKAHHK-OLZWDFMMSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Diplospora dubia	JEOL database	Otsuka, H., et al, Chem. Pharm. Bull. 55, 1600 (2007)
Tricalysia dubia OHWI	Plant	KNApSAcK

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
Diterpenoid
Kaurane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
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	0.6	ALOGPS
logP	0.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.37 m³·mol⁻¹	ChemAxon
Polarizability	53.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24749564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Otsuka, H., et al. (2007). Otsuka, H., et al, Chem. Pharm. Bull. 55, 1600 (2007). Chem. Pharm. Bull..

Showing NP-Card for tricalysioside P (NP0024932)

MOL for NP0024932 (tricalysioside P)

3D MOL for NP0024932 (tricalysioside P)

3D SDF for NP0024932 (tricalysioside P)

3D-SDF for NP0024932 (tricalysioside P)

PDB for NP0024932 (tricalysioside P)

3D PDB for NP0024932 (tricalysioside P)

SMILES for NP0024932 (tricalysioside P)

INCHI for NP0024932 (tricalysioside P)

Structure for NP0024932 (tricalysioside P)

3D Structure for NP0024932 (tricalysioside P)