NP-MRD: Showing NP-Card for methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate (NP0258944)

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Record Information

Version

2.0

Created at

2022-09-08 00:38:43 UTC

Updated at

2022-09-08 00:38:43 UTC

NP-MRD ID

NP0258944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate

Description

Methyl 2-[(1S,2S,10S,12S)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]Henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on methyl 2-[(1S,2S,10S,12S)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]Henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082202382D          

 46 51  0  0  1  0            999 V2000
   12.7211   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4899   -1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6884   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1182   -1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8289    0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7962    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4245    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6231    0.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6558   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0855   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168   -1.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2841   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529    0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1637    1.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7139   -1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9451   -1.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -1.6841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9864   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -0.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8921    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.3082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4659    1.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    2.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243   -2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -1.0265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7875   -0.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -2.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 20  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END

     RDKit          3D

 72 77  0  0  0  0  0  0  0  0999 V2000
    4.0074   -0.2199    2.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553   -0.0426    1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818   -0.8898    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -1.8615    1.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -0.7453   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -1.7282   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7851   -2.8092   -0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9913   -1.6023   -2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677   -0.5271   -3.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134    0.4396   -2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701    1.5446   -3.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643    0.3133   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8726    2.5757   -1.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991    1.3234   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    2.3122    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    3.4622    0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    2.2072    0.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0386    0.0886   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    0.1624   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -0.7968   -1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -1.1662   -0.6449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7969   -0.7483   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    0.1214   -1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670    0.2096    0.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9295    1.2147    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598    0.6212    0.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6051    1.8286    0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    3.0157    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    4.2340    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    3.0464    2.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916   -0.4020    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    0.0228    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6402   -0.8860    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0601   -0.4352    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3497   -2.1958    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -2.6316    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9882   -1.7340    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -2.0668    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600   -3.0381   -0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -1.1951    0.9940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8594   -1.2216    2.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3418   -2.4395    1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826   -0.4772    3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.7880    3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -0.9304    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4117   -3.5395   -0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0961   -0.4325   -4.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1230    3.6908    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040    3.0342    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311   -1.6552   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.9409   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -1.1590   -2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    0.8010   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8405    1.1377    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2522    0.8748    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    4.2636   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    4.2045   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    5.1117    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    1.0450    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1605    0.6510    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1363   -2.9136    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 28 62  1  1
 31 63  1  0
 31 64  1  0
 31 65  1  0
 22 56  1  0
M  END


  Mrv1652309082202382D          

 46 51  0  0  1  0            999 V2000
   12.7211   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4899   -1.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6884   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1182   -1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572   -0.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8289    0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7962    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4245    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6231    0.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6558   -0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0855   -0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168   -1.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2841   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529    0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1637    1.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    0.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7139   -1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9451   -1.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -1.6841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9864   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -0.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8921    0.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.3082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4659    1.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    2.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243   -2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954   -1.0265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7875   -0.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2514   -2.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 20  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 26 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0258944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(O)C=CC(O)=C1C(=O)C1=C(O)C=C2C[C@@]34C=C[C@H](C(=O)[C@]3(O)C(=O)C3=C(O)C=C(C)C=C3[C@@H]4OC(C)=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H26O13/c1-12-8-16-22(19(37)9-12)29(42)33(44)28(41)15-6-7-32(33,30(16)46-13(2)34)11-14-10-20(38)25(26(39)21(14)15)27(40)23-17(35)4-5-18(36)24(23)31(43)45-3/h4-10,15,30,35-39,44H,11H2,1-3H3/t15-,30-,32+,33-/m0/s1

> <INCHI_KEY>
SABTZTAQTOWIRM-ANEXYUGUSA-N

> <FORMULA>
C33H26O13

> <MOLECULAR_WEIGHT>
630.558

> <EXACT_MASS>
630.137340897

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
62.045779734132424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,2S,10S,12S)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate

> <JCHEM_LOGP>
6.572429567666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.419975740701206

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.607091657525447

> <JCHEM_PKA_STRONGEST_BASIC>
-4.249223398053933

> <JCHEM_POLAR_SURFACE_AREA>
225.18999999999997

> <JCHEM_REFRACTIVITY>
159.7475

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[(1S,2S,10S,12S)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      23.746  -3.778   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      23.314  -2.300   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      21.818  -1.935   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      20.754  -3.048   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      21.387  -0.456   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.451   0.656   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      23.947   0.291   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      22.020   2.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.524   2.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.459   1.387   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.963   1.752   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      19.891  -0.091   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.826  -1.204   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.258  -2.682   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.330  -0.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.899   0.639   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.106   2.166   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.403   1.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.338  -0.108   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.770  -1.586   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.266  -1.952   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.698  -3.430   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.976  -3.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.041  -2.051   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.861  -0.623   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.428  -0.223   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.865   0.690   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.040   0.575   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.203   2.107   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.958   3.013   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.551   2.389   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.121   4.545   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.535   0.092   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.329   1.050   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.896   0.484   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.690   1.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.670  -1.039   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.876  -1.997   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.650  -3.520   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.308  -1.431   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.637  -2.296   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.379  -3.814   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.191  -1.916   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.670  -1.486   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.289  -3.205   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.669  -4.615   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   43                                             
CONECT   27   26   19                                                       
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   26   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   23   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(1S,2S,10S,12S)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0,.0,.0,]henicosa-3(8),4,6,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoic acid	Generator

Chemical Formula

C₃₃H₂₆O₁₃

Average Mass

630.5580 Da

Monoisotopic Mass

630.13734 Da

IUPAC Name

methyl 2-[(1S,2S,10S,12S)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate

Traditional Name

methyl 2-[(1S,2S,10S,12S)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0^{1,10}.0^{3,8}.0^{13,18}]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O)C=CC(O)=C1C(=O)C1=C(O)C=C2C[C@@]34C=C[C@H](C(=O)[C@]3(O)C(=O)C3=C(O)C=C(C)C=C3[C@@H]4OC(C)=O)C2=C1O

InChI Identifier

InChI=1S/C33H26O13/c1-12-8-16-22(19(37)9-12)29(42)33(44)28(41)15-6-7-32(33,30(16)46-13(2)34)11-14-10-20(38)25(26(39)21(14)15)27(40)23-17(35)4-5-18(36)24(23)31(43)45-3/h4-10,15,30,35-39,44H,11H2,1-3H3/t15-,30-,32+,33-/m0/s1

InChI Key

SABTZTAQTOWIRM-ANEXYUGUSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Salicylic acid or derivatives
Tetralin
Benzoic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Benzoyl
Hydroquinone
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Polyol
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.57	ChemAxon
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	225.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	159.75 m³·mol⁻¹	ChemAxon
Polarizability	62.05 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162970652

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate (NP0258944)

MOL for NP0258944 (methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate)

3D MOL for NP0258944 (methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate)

3D SDF for NP0258944 (methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate)

3D-SDF for NP0258944 (methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate)

PDB for NP0258944 (methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate)

3D PDB for NP0258944 (methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate)

SMILES for NP0258944 (methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate)

INCHI for NP0258944 (methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate)

Structure for NP0258944 (methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate)

3D Structure for NP0258944 (methyl 2-[(1s,2s,10s,12s)-2-(acetyloxy)-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0¹,¹⁰.0³,⁸.0¹³,¹⁸]henicosa-3,5,7,13,15,17,20-heptaene-15-carbonyl]-3,6-dihydroxybenzoate)