NP-MRD: Showing NP-Card for (14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate (NP0146427)

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Record Information

Version

2.0

Created at

2022-09-02 01:49:28 UTC

Updated at

2022-09-02 01:49:28 UTC

NP-MRD ID

NP0146427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

(14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate is found in Trigonostemon reidioides. (14Z)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]Tritriaconta-14,16-dien-18-yl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520092D          

 57 65  0  0  0  0            999 V2000
   14.0734   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2650   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7183   -2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0033   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1949   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6482   -1.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9332    0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248    0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8472   -0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921   -1.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5526   -1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121   -1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6477   -2.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760   -1.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8226   -0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1422   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9165    0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567    1.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    0.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5046    1.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849    1.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    2.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1662    3.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8665    3.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648    2.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    3.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194    4.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2638    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548    4.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487    3.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0640    3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6733    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8168    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1819    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4758    1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525    4.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    3.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    4.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886    4.8284    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 20 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 33 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
M  END

     RDKit          3D

115123  0  0  0  0  0  0  0  0999 V2000
    5.9287    2.5216    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    1.2781    3.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933    0.1156    2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    1.0467    3.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.8515    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    0.8512    2.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610    0.6851    1.1757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655    0.5126    0.1032 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0792    1.7980   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462    2.2700   -1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    2.6754   -3.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    2.6009   -3.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    2.1724   -3.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283    1.2284   -4.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    2.5133   -2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    3.1229   -1.8839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4504    3.0520   -2.5989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2195    4.3159   -2.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    1.8907   -1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218    1.1499   -1.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4136    2.2463   -0.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1238    2.0296   -0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    2.8925    0.4548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6191    4.1619    0.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    2.1168    1.6982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6633    2.1417    2.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    2.8737    3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    1.4973    2.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7214    0.8046    1.4384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8214   -0.0794    0.7188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437   -1.5277    1.3036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0616   -1.8132    1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -1.6773    0.2650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1848   -2.0152    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0644   -1.9220   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4209   -2.2444   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   -2.6615    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9958   -2.7585    1.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -2.4325    1.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -2.7588   -0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -2.5137   -0.8432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0458   -1.2390   -1.6304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1821   -1.1728   -2.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3336   -0.1360   -0.7282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6980   -0.4486   -0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -2.2296    0.2526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0477   -1.3168    0.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -3.4279    0.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3599   -4.6125   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -3.8336    1.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299   -3.1231    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -2.9102   -0.2054 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2077   -2.4692   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751   -1.0961   -1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -0.7526   -0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4980   -1.9855    0.2857 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5758   -2.1373    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286    2.2761    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1067    3.2211    2.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    3.1132    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    1.5357    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    0.2832    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   -0.0381    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5759   -0.8138    2.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    0.1402    4.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    1.9372    4.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.4917    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    2.5853    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    2.5221   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    3.1853   -3.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    2.8960   -4.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259    4.1567   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    2.7164   -3.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8048    5.1492   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872    4.0795   -2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    4.6777   -3.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    1.2620   -2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    2.2068   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    0.9428   -2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364    2.8537   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363    3.0346    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    4.7509    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    2.6895    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3648    1.1360    2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    3.7304    3.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    0.9442    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002    0.2270    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482   -1.4096    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7949   -1.6071   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1266   -2.1808   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9345   -2.9131    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3685   -3.0852    2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0267   -2.5295    2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6625   -3.3709   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0670   -1.4213   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -2.2131   -3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6304   -0.5732   -3.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1650   -0.8655   -2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161520092D          

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M  END
> <DATABASE_ID>
NP0146427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1C=C\C=C/C(=O)OC2C(C)CC3C2(O)C(O)C2(CO)OC2C2C4OC5(OC(C(C)C32O5)C4(O)C(C)(O)CC2CCC1C2C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/b14-10?,15-11-

> <INCHI_KEY>
ZAVYYYQORHVVFN-LSBFRZAKSA-N

> <FORMULA>
C44H58O13

> <MOLECULAR_WEIGHT>
794.935

> <EXACT_MASS>
794.387741928

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
84.60011406953573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14E)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
4.152833393

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427922051306453

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746558040462043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149410770404497

> <JCHEM_POLAR_SURFACE_AREA>
193.96999999999997

> <JCHEM_REFRACTIVITY>
203.49390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14E)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      26.270  -3.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.761  -2.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.741  -4.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.273  -1.435   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.764  -1.128   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.743  -2.281   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      22.275   0.333   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      20.766   0.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.248  -0.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.212  -2.056   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.831  -2.846   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.263  -3.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.663  -3.022   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.276  -4.513   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      13.209  -2.342   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.736  -0.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.280  -0.729   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.199  -1.965   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.777   0.732   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.601   1.765   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.308   0.785   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.052   2.304   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.809   1.275   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.746   0.160   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.275   2.682   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.863   2.068   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.625   2.984   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.595   4.064   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.132   3.961   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.796   4.224   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.916   5.675   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.377   7.290   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.729   6.418   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.684   7.096   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      15.614   5.276   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.326   3.641   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.360   2.500   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.644   3.513   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.062   4.798   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.619   6.347   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.343   7.862   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.293   6.322   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.716   7.750   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.384   7.408   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.786   5.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.923   4.593   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.498   4.705   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.058   3.259   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.873   2.224   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.555   3.063   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.127   2.486   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.671   7.537   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.173   7.181   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.116   8.300   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.556   9.776   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.054  10.132   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.112   9.013   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   49                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20   16   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28   29                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31   38                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39   52                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   20   30   39                                             
CONECT   39   38   33                                                       
CONECT   40   35   31   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    8   50                                                  
CONECT   50   49   46   51                                                  
CONECT   51   50                                                            
CONECT   52   33   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  130    0
END

View in JSmol

Synonyms

Value	Source
(14Z)-6,7,24,25-Tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1,.0,.0,.0,.0,.0,]tritriaconta-14,16-dien-18-yl 3-methylbutanoic acid	Generator
(14Z)-6,7,24,25-Tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₄₄H₅₈O₁₃

Average Mass

794.9350 Da

Monoisotopic Mass

794.38774 Da

IUPAC Name

(14E)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1C=C\C=C/C(=O)OC2C(C)CC3C2(O)C(O)C2(CO)OC2C2C4OC5(OC(C(C)C32O5)C4(O)C(C)(O)CC2CCC1C2C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/b14-10?,15-11-

InChI Key

ZAVYYYQORHVVFN-LSBFRZAKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trigonostemon reidioides	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.33	ALOGPS
logP	4.15	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	203.49 m³·mol⁻¹	ChemAxon
Polarizability	84.6 Å³	ChemAxon
Number of Rings	9	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate (NP0146427)

MOL for NP0146427 ((14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate)

3D MOL for NP0146427 ((14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate)

3D SDF for NP0146427 ((14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate)

3D-SDF for NP0146427 ((14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate)

PDB for NP0146427 ((14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate)

3D PDB for NP0146427 ((14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate)

SMILES for NP0146427 ((14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate)

INCHI for NP0146427 ((14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate)

Structure for NP0146427 ((14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate)

3D Structure for NP0146427 ((14e)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1¹⁹,²².0¹,⁸.0²,²⁶.0³,⁵.0⁷,¹¹.0²⁵,³⁰]tritriaconta-14,16-dien-18-yl 3-methylbutanoate)