NP-MRD: Showing NP-Card for 14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate (NP0290303)

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Record Information

Version

2.0

Created at

2022-09-09 20:55:19 UTC

Updated at

2022-09-09 20:55:20 UTC

NP-MRD ID

NP0290303

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate

Description

14,15,27,28-Tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]Pentatriacont-6-en-2-yl benzoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate is found in Trigonostemon reidioides. 14,15,27,28-Tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]Pentatriacont-6-en-2-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505212D          

 59 69  0  0  0  0            999 V2000
    3.9258   -1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8383   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920   -2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1721   -2.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355   -1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -0.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547   -0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392   -2.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -3.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -4.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -5.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -3.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -3.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -3.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   -4.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -5.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -5.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -5.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -5.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123   -5.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -4.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -5.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369   -4.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -4.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -4.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   -3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119   -3.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5269   -3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3580   -2.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106   -3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9256   -2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782   -3.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2633   -4.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795   -4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -2.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214   -1.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173   -1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948   -0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -0.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -4.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350   -5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -4.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786   -3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779   -3.7993    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  4 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 14 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
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 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
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 47  1  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 53  1  0  0  0  0
  5 53  1  0  0  0  0
 16 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
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
M  END

     RDKit          3D

113123  0  0  0  0  0  0  0  0999 V2000
   -2.6594    4.6878    2.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    3.6469    1.7796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5288    2.2801    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    1.4817    0.9168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3097    0.0914    0.6995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6044   -0.2886    0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -1.6489    0.6707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1976   -1.9801    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1874   -1.3299    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278   -1.6184    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9152   -2.5815    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424   -3.2566    1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063   -2.9495    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -2.0572   -0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -1.8652   -0.8592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8023   -0.3624   -0.6221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2575    0.2695   -1.8559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7286    0.0483   -1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374    1.2810   -2.0597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3132    1.8151   -3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    2.3534   -1.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3952    2.1707   -0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    2.4186   -0.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9637    2.0489   -1.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    3.8049    0.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7950    4.5627   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    4.8294   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836    5.1690   -2.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    4.7770   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    3.7501   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    2.3612   -0.7126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3780    2.1003   -2.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    1.9159   -1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9109    0.5050   -1.0424 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2034    0.4122   -0.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -0.0426    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750   -0.3836    1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402   -0.1281    1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9574   -0.5736    2.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -0.6245    3.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3326   -0.2359    2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1299    0.2151    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8200    0.2629    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -0.3978   -2.2278 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7668   -0.4269   -3.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -0.9199   -2.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -2.3810   -1.9538 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1348   -2.5234   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -1.8073   -1.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851   -3.1021   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -2.7760   -0.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6326   -3.9789    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -1.6936    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -2.6944    0.0987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7602   -4.0164   -0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.2334    1.4545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0582   -2.4582    1.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -0.7701    1.7478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2281   -0.5872    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    5.4679    2.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318    4.2153    3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    5.0795    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    3.5869    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    2.4578    1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    2.0343    3.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    1.4519    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9496   -0.5604   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2452   -1.0604   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9679   -2.7981    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2848   -4.0122    2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8938   -3.5212    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -2.1009   -1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -0.2962   -0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.1975   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    1.1360   -4.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    2.8214   -3.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3998    1.8799   -3.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244    3.3603   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567    2.6905   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    2.4434   -2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    4.4171    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126    5.6692   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    3.9071    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    1.6405   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    2.6796   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1098   -0.8866    3.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201505212D          

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 54 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290303

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2C3(O)C1OC(=O)C=CC1OC1C(OC(=O)C1=CC=CC=C1)C1CCC(CC1)CC(C)(O)C1(O)C4OC5(OC1C(C1OC1(C)C3O)C2(O5)C4C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H54O13/c1-23-21-30-43(51)35(23)54-31(47)20-19-29-34(53-29)33(55-39(48)27-11-7-5-8-12-27)26-17-15-25(16-18-26)22-41(3,50)45(52)36-24(2)44(30)32(37-42(4,56-37)40(43)49)38(45)58-46(57-36,59-44)28-13-9-6-10-14-28/h5-14,19-20,23-26,29-30,32-38,40,49-52H,15-18,21-22H2,1-4H3

> <INCHI_KEY>
GBKHBDSGKZALFY-UHFFFAOYSA-N

> <FORMULA>
C46H54O13

> <MOLECULAR_WEIGHT>
814.925

> <EXACT_MASS>
814.356441799

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
84.18434529865362

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
5.353161773333333

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.45927233354034

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757516644493952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3627327558955047

> <JCHEM_POLAR_SURFACE_AREA>
186.26999999999998

> <JCHEM_REFRACTIVITY>
206.99289999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       7.328  -2.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.833  -3.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.298  -4.547   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.718  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.366  -2.987   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.188  -3.979   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.933  -2.396   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.845  -0.859   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.586  -3.143   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.102  -1.765   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.820  -3.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.428  -4.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.603  -5.989   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.814  -7.847   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.475  -8.923   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.364  -7.831   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.622  -9.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.360  -8.369   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.070  -6.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.556  -6.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.697  -5.911   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.655  -6.093   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.902  -9.319   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.035 -10.592   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.540  -9.757   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.566 -10.949   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.226 -11.136   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.183  -9.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.772  -9.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.186 -10.060   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.522  -9.245   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.531  -7.663   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.140  -6.950   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.817  -7.748   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.439  -6.332   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.902  -6.812   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.050  -5.786   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.735  -4.278   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.513  -6.266   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.661  -5.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.124  -5.721   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.439  -7.228   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.291  -8.255   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.828  -7.774   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.498  -4.729   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.547  -3.602   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.046  -3.257   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.096  -1.888   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.805  -0.942   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.270  -0.494   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.335   1.045   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.698  -0.813   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.673  -2.066   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.131  -8.201   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.557  -9.681   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.052 -10.051   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.120  -8.942   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.693  -7.462   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.199  -7.092   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6    7   53                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    9   13                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22   54                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    4   13   22                                             
CONECT   22   21   16                                                       
CONECT   23   18   14   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   35   46   47                                                  
CONECT   46   45   47                                                       
CONECT   47   46   45   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52    2    5                                                  
CONECT   54   16   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  138    0
END

View in JSmol

Synonyms

Value	Source
14,15,27,28-Tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1,.0,.0,.0,.0,.0,.0,]pentatriacont-6-en-2-yl benzoic acid	Generator
14,15,27,28-Tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoic acid	Generator

Chemical Formula

C₄₆H₅₄O₁₃

Average Mass

814.9250 Da

Monoisotopic Mass

814.35644 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC2C3(O)C1OC(=O)C=CC1OC1C(OC(=O)C1=CC=CC=C1)C1CCC(CC1)CC(C)(O)C1(O)C4OC5(OC1C(C1OC1(C)C3O)C2(O5)C4C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C46H54O13/c1-23-21-30-43(51)35(23)54-31(47)20-19-29-34(53-29)33(55-39(48)27-11-7-5-8-12-27)26-17-15-25(16-18-26)22-41(3,50)45(52)36-24(2)44(30)32(37-42(4,56-37)40(43)49)38(45)58-46(57-36,59-44)28-13-9-6-10-14-28/h5-14,19-20,23-26,29-30,32-38,40,49-52H,15-18,21-22H2,1-4H3

InChI Key

GBKHBDSGKZALFY-UHFFFAOYSA-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

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Carboxylic acid orthoester
Ortho ester
Meta-dioxane
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Orthocarboxylic acid derivative
Lactone
Dialkyl ether
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Oxirane
Ether
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.63	ALOGPS
logP	5.35	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	206.99 m³·mol⁻¹	ChemAxon
Polarizability	84.18 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	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

23232338

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate (NP0290303)

MOL for NP0290303 (14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate)

3D MOL for NP0290303 (14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate)

3D SDF for NP0290303 (14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate)

3D-SDF for NP0290303 (14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate)

PDB for NP0290303 (14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate)

3D PDB for NP0290303 (14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate)

SMILES for NP0290303 (14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate)

INCHI for NP0290303 (14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate)

Structure for NP0290303 (14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate)

3D Structure for NP0290303 (14,15,27,28-tetrahydroxy-11,16,21,28-tetramethyl-8-oxo-24-phenyl-4,9,17,23,25,35-hexaoxanonacyclo[28.2.2.1²⁰,²⁴.0³,⁵.0¹⁰,¹⁴.0¹³,²⁰.0¹⁶,¹⁸.0¹⁹,²⁶.0²²,²⁷]pentatriacont-6-en-2-yl benzoate)