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#94 Questions on Revised Cramer Rules for a bicyclo-diester compound

Toxtree 3.1.0
open
nobody
None
5
2020-09-26
2020-09-24
No

Hi, I have multiple question regarding classification of the following structure using the Revised Cramer rules. The structure is:
C1C2CCC(C1)C(=O)OCCCCOCCCCOCCCCOC2=O

I'm wondering if the answer to question 1 should have been Yes because of the presence of two ester groups. Are there rules for hydrolysis available somewhere? Toxtree answered this question No.

For question 22 Toxtree answered No, despite there being more than 12 carbons in the rings.

One last question, within Toxtree are cyclic diesters considered lactones?

Thank you
Todd

Discussion

  • Nina Jeliazkova

    Nina Jeliazkova - 2020-09-25
    • The question 1 (Normal constituent of the body) relies on predefined lookup list, so if this particular structure is not in the list, the answer will be "No".

    Returns true if the query is isomorphic to one of the structures loaded from a preconfigured file of a type SDF, SMI, CSV
    Is the substance a normal constituent of the body, or an optical isomer of such?This question throws into class I all normal constituents of body tissues and fluids, including normal metabolites. Hormones are excluded, as are, by implication, the metabolites of environmental and food contaminants or those resulting from disease state.
    Note the answer of the question relies on an incomplete list of compounds, identified by an expert as a normal body constituents.If you believe a query compound is wrongly identfied as a such, or not recognised, please consult and/or update the list. {depends on your installation}\bodymol.inchi

    Q22 Returns true if the query is isomorphic to one of the structures loaded from a preconfigured file of a type SDF, SMI, CSV Is the substance a common component of food (C) or stucturally closed related to a common component of food?
    (C) Common component of food. In something as diverse , changing and occasionally uncertain as natural occurence, it is only possible to define a guideline, not a firm rule. For a decision tree, the term common component of food denotes a substance that has been reported in the recognised literature as occuring in significant quantity (approximately 50 ppm or more) in at least one major food, or in trace quantities at the ppm level or less in several foods, including minor or less frequently consumed foods. The latter include spices, herbs and ethnic specialities.This definition excludes natural or man made contaminants and hormones.
    Note the answer of the question relies on an incomplete list of compounds, identified by an expert as a common component of food.If you believe a query compound is wrongly identfied as a such, or not recognised, please consult and/or update the list. {depends on your installation}\foodmol.inchi

    The tree and the rules can also be inspected via the Method/View decision tree menu

    The lookup lists location can be found using the Help/Files info menu.

     

    Last edit: Nina Jeliazkova 2020-09-25
  • Todd Kennedy

    Todd Kennedy - 2020-09-25

    Thank you for the response. I will refer to the manual and other references.

    I was using the Revised Cramer rules so Q22 is about the number of carbons in the rings of the structure. For the query structure above, the Toxtree answer appears to be incorrect. It answered "No" when there are many more ring carbons than 12.

     
    • Nina Jeliazkova

      Nina Jeliazkova - 2020-09-26

      I was using the Revised Cramer rules

      Oh, ok, we'll check the implementation. There is no manual for the RDT yet, but the descriptions of rules can be examined the same way as above. And of course the source code.

       

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