NP-MRD: Showing NP-Card for methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate (NP0267334)

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Record Information

Version

2.0

Created at

2022-09-08 12:05:06 UTC

Updated at

2022-09-08 12:05:06 UTC

NP-MRD ID

NP0267334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate

Description

Methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]Heptacos-12-ene-4-carboxylate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate is found in Melia azedarach. Methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]Heptacos-12-ene-4-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502352D          

 53 61  0  0  0  0            999 V2000
    2.7106    2.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -1.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5080   -2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289   -2.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    0.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392   -0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -0.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    4.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    5.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    3.7631    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 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  2  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 41  1  0  0  0  0
 10 41  1  0  0  0  0
 22 42  1  0  0  0  0
 10 42  1  0  0  0  0
 18 42  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 46 44  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
M  END

     RDKit          3D

 99107  0  0  0  0  0  0  0  0999 V2000
    2.1190    3.3388   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931    2.0866   -1.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.8061   -2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702    2.7394   -2.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355    0.4899   -1.8442 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6665    0.3519   -2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9059    0.6513   -3.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984   -0.3691   -2.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027   -0.7868   -1.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -1.2243   -0.6343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6525   -1.5746    0.2380 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6471   -0.5300    0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.0732    1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -0.3306    2.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2116    1.1163    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.7281    2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877    2.7751    1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    3.2551    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    4.2639    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    4.7914    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.3323    3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    3.3379    3.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -2.7975   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -3.9652   -0.6660 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0368   -5.6457   -2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3358   -6.4691   -1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8710    0.9553    0.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1981    3.1803    0.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    3.0941    1.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9366    4.3095    1.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1201    4.0812    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3437    2.8034    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    2.0478    1.4731 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7076    1.6330    2.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    0.8868    0.7201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3112    1.4635    2.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -0.1235    0.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4567    5.5784    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417    4.7300    4.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    2.9796    4.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -2.5436   -1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731   -3.1221    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -4.8573   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8817   -5.3459   -4.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6506    1.3881    2.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    1.9117    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -0.0300    2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -1.4704    2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567    0.1549    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    0.7422    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
 10  9  1  6
 10 34  1  0
 34 33  1  0
 33 32  1  0
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 31 29  1  0
 29 30  1  1
 29 24  1  0
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 23 11  1  0
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 24 25  1  0
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 26 28  2  0
 33 35  1  0
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 37 38  1  1
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  1
 41 49  1  0
 49 50  1  1
 49 51  1  0
 51 52  1  1
 51 53  1  0
 53  5  1  0
 11 10  1  0
 22 17  1  0
 51 35  1  0
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  1 54  1  0
  1 55  1  0
  1 56  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
  9 60  1  0
  9 61  1  0
 34 82  1  6
 33 81  1  6
 31 79  1  0
 31 80  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 24 72  1  1
 23 70  1  0
 23 71  1  0
 11 62  1  1
 15 63  1  0
 16 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 35 83  1  1
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  6
 40 88  1  0
 40 89  1  0
 41 90  1  6
 43 91  1  1
 45 92  1  0
 46 93  1  0
 48 94  1  0
 50 95  1  0
 52 96  1  0
 52 97  1  0
 52 98  1  0
 53 99  1  1
M  END


  Mrv1533004261502352D          

 53 61  0  0  0  0            999 V2000
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    2.5431    1.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423    1.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9915    0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056    0.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2123   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -1.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3289   -2.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605   -2.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708   -1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703   -1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4003   -0.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    0.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392   -0.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -2.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633   -0.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073   -0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639    0.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513    4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    4.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    5.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505    3.7631    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 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  2  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 23 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 41  1  0  0  0  0
 10 41  1  0  0  0  0
 22 42  1  0  0  0  0
 10 42  1  0  0  0  0
 18 42  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 46 44  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(OC)OCC23C4C(OCC4(C)C(CC2OC(=O)C=CC2=CC=CC=C2)OC(C)=O)C2OC4(C)C5CC(OC6OC=CC56O)C4(O)C2(C)C13

> <INCHI_IDENTIFIER>
InChI=1S/C39H46O14/c1-20(40)50-23-17-24(51-26(41)13-12-21-10-8-7-9-11-21)36-19-49-38(46-6,31(42)45-5)30(36)34(3)29(27-28(36)33(23,2)18-48-27)53-35(4)22-16-25(39(34,35)44)52-32-37(22,43)14-15-47-32/h7-15,22-25,27-30,32,43-44H,16-19H2,1-6H3

> <INCHI_KEY>
DXADLTAZYMMMNI-UHFFFAOYSA-N

> <FORMULA>
C39H46O14

> <MOLECULAR_WEIGHT>
738.783

> <EXACT_MASS>
738.288756161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
75.06963452359807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.9943324463333307

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.656216159312287

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.039679127352569

> <JCHEM_PKA_STRONGEST_BASIC>
-3.580487621814054

> <JCHEM_POLAR_SURFACE_AREA>
174.73999999999998

> <JCHEM_REFRACTIVITY>
180.24169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       5.060   5.007   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.747   3.499   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.897   2.474   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.359   2.958   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.584   0.966   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.116   0.813   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.015   2.064   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.117   1.435   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.653   0.210   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.130  -1.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.980  -0.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.518  -0.515   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.205  -2.023   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.257  -2.506   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.407  -1.482   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.869  -1.965   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.094   0.026   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.355  -3.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.039  -3.848   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.815  -4.846   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.347  -4.999   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.967  -3.589   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.429  -3.106   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.766  -3.869   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.906  -2.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.278  -4.328   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.398  -3.213   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.081  -1.458   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.975  -0.059   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.484   0.246   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.664  -0.744   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.140  -0.305   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.014  -1.573   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.078  -2.796   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.626  -2.283   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.863  -3.805   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.272  -1.430   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.398  -0.162   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.741  -1.598   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.734  -0.058   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.592  -0.574   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.817  -2.565   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.293   1.476   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.143   2.501   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.681   2.017   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.456   4.009   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.306   5.033   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.619   6.541   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.469   7.566   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.782   9.074   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.244   9.557   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.394   8.532   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.081   7.024   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8   41                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   41   42                                             
CONECT   11   10   12   43                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   42                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   37                                             
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   27   31   36                                             
CONECT   36   35                                                            
CONECT   37   29   25   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   23   40   41                                             
CONECT   40   39                                                            
CONECT   41   39    5   10                                                  
CONECT   42   22   10   18                                                  
CONECT   43   11   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  122    0
END

View in JSmol

Synonyms

Value	Source
Methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1,.0,.0,.0,.0,.0,]heptacos-12-ene-4-carboxylic acid	Generator
Methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylic acid	Generator

Chemical Formula

C₃₉H₄₆O₁₄

Average Mass

738.7830 Da

Monoisotopic Mass

738.28876 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1(OC)OCC23C4C(OCC4(C)C(CC2OC(=O)C=CC2=CC=CC=C2)OC(C)=O)C2OC4(C)C5CC(OC6OC=CC56O)C4(O)C2(C)C13

InChI Identifier

InChI=1S/C39H46O14/c1-20(40)50-23-17-24(51-26(41)13-12-21-10-8-7-9-11-21)36-19-49-38(46-6,31(42)45-5)30(36)34(3)29(27-28(36)33(23,2)18-48-27)53-35(4)22-16-25(39(34,35)44)52-32-37(22,43)14-15-47-32/h7-15,22-25,27-30,32,43-44H,16-19H2,1-6H3

InChI Key

DXADLTAZYMMMNI-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
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Cinnamic acid or derivatives
Cinnamic acid ester
Furopyran
Tricarboxylic acid or derivatives
Styrene
Ketal
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Oxane
Fatty acyl
Pyran
Benzenoid
Enoate ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Furan
Dihydrofuran
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
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	2.43	ALOGPS
logP	1.99	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	174.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	180.24 m³·mol⁻¹	ChemAxon
Polarizability	75.07 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

85111767

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate (NP0267334)

MOL for NP0267334 (methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

3D MOL for NP0267334 (methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

3D SDF for NP0267334 (methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

3D-SDF for NP0267334 (methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

PDB for NP0267334 (methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

3D PDB for NP0267334 (methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

SMILES for NP0267334 (methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

INCHI for NP0267334 (methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

Structure for NP0267334 (methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

3D Structure for NP0267334 (methyl 23-(acetyloxy)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-25-[(3-phenylprop-2-enoyl)oxy]-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)