NP-MRD: Showing NP-Card for odoratin A (NP0037214)

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Record Information

Version

2.0

Created at

2021-06-20 20:11:22 UTC

Updated at

2021-06-30 00:09:17 UTC

NP-MRD ID

NP0037214

Secondary Accession Numbers

None

Natural Product Identification

Common Name

odoratin A

Provided By

JEOL Database JEOL Logo

Description

7Alpha,11beta-Diacetoxy-7-deoxoobacunoic acid epsilon-lactone belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. odoratin A is found in Cedrala odorata and Cedrela odorata. odoratin A was first documented in 2008 (Kipassa, N.T., et al.). Based on a literature review very few articles have been published on 7alpha,11beta-Diacetoxy-7-deoxoobacunoic acid epsilon-lactone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122113D          

 76 81  0  0  0  0            999 V2000
   -3.6635   -2.5842    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -1.7030    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.4474   -0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.2448    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -0.3646   -0.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7415    1.0494   -0.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7535    2.2007   -0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2870    2.2737   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    3.5884    0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6505    3.9317   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    4.6542   -2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    4.7311   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    4.1179   -1.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    3.6483   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    4.6691   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    4.5518    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    5.4578    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    3.2479    0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2804    2.6963    1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.9799    0.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9597    0.5077    0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5454    0.0973    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.5052    0.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8757    1.1043   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.6712   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    2.2330   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    1.7214    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.9016    0.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5906   -1.8247   -0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4843   -3.1181   -0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7898   -3.8285    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.7768   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -4.1130   -1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -3.7087   -2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -3.7622   -3.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -3.3638   -2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -2.6802   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.9936   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6153   -2.9193    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.4999   -0.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7225   -2.0383    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -3.4833    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755   -2.8793    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.6406   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.1207    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    1.1585   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    3.1889   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    2.2563   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.4640   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    3.5915    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    5.0730   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195    5.1712   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    3.1406    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    3.1912    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    0.1718    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    0.7472    3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -0.9109    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.1014    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    2.6800   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    3.0086   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    1.4333   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -1.3407    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -0.8078    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.2803   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -4.7194    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -4.1994    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -3.1905    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   -2.1933   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -2.2036   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -3.6921   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -3.7343   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -2.6205   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.7290    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -3.9716    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -2.8691    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -0.1067   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
 33 34  1  0  0  0  0
 36 34  1  0  0  0  0
 18 16  1  0  0  0  0
 34 35  2  0  0  0  0
 16 15  1  0  0  0  0
 30 31  1  1  0  0  0
 40 21  1  0  0  0  0
 29 64  1  6  0  0  0
 40  5  1  0  0  0  0
 23 24  1  0  0  0  0
 21 20  1  0  0  0  0
  7  8  1  6  0  0  0
  7  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
  6  5  1  0  0  0  0
 38 40  1  0  0  0  0
 29 28  1  0  0  0  0
 28 23  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  2  0  0  0  0
 11 10  1  0  0  0  0
 23 21  1  0  0  0  0
 40 76  1  6  0  0  0
 20 18  1  0  0  0  0
 20 19  1  1  0  0  0
 18 19  1  0  0  0  0
 38 39  1  1  0  0  0
 38 29  1  0  0  0  0
  9 15  1  0  0  0  0
  5  4  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
  7 20  1  0  0  0  0
 24 25  1  0  0  0  0
 38 37  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  1  0  0  0
 25 27  2  0  0  0  0
 30 33  1  0  0  0  0
  4  2  1  0  0  0  0
  7  9  1  0  0  0  0
  2  1  1  0  0  0  0
 37 36  2  0  0  0  0
  2  3  2  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 44  1  6  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 23 58  1  1  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
  9 50  1  1  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 37 72  1  0  0  0  0
 36 71  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 14 53  1  0  0  0  0
 12 52  1  0  0  0  0
 11 51  1  0  0  0  0
 18 54  1  1  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -3.6635   -2.5842    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -1.7030    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.4474   -0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.2448    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -0.3646   -0.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7415    1.0494   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    2.2007   -0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2870    2.2737   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    3.5884    0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6505    3.9317   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    4.6542   -2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    4.7311   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    4.1179   -1.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    3.6483   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    4.6691   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    4.5518    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    5.4578    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    3.2479    0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2804    2.6963    1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.9799    0.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9597    0.5077    0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5454    0.0973    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.5052    0.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8757    1.1043   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.6712   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    2.2330   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    1.7214    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.9016    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.8247   -0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4843   -3.1181   -0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7898   -3.8285    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.7768   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -4.1130   -1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -3.7087   -2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -3.7622   -3.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -3.3638   -2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -2.6802   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.9936   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6153   -2.9193    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.4999   -0.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7225   -2.0383    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -3.4833    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755   -2.8793    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.6406   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.1207    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    1.1585   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    3.1889   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    2.2563   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.4640   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2699    1.4333   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -1.3407    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -0.8078    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.2803   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -4.7194    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -4.1994    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -3.1905    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   -2.1933   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -2.2036   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -3.6921   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -3.7343   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -2.6205   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.7290    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -3.9716    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -2.8691    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -0.1067   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 33 34  1  0
 36 34  1  0
 18 16  1  0
 34 35  2  0
 16 15  1  0
 30 31  1  1
 40 21  1  0
 29 64  1  6
 40  5  1  0
 23 24  1  0
 21 20  1  0
  7  8  1  6
  7  6  1  0
  9 10  1  0
 10 14  2  0
  6  5  1  0
 38 40  1  0
 29 28  1  0
 28 23  1  0
 14 13  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 23 21  1  0
 40 76  1  6
 20 18  1  0
 20 19  1  1
 18 19  1  0
 38 39  1  1
 38 29  1  0
  9 15  1  0
  5  4  1  0
 29 30  1  0
 30 32  1  0
  7 20  1  0
 24 25  1  0
 38 37  1  0
 25 26  1  0
 21 22  1  1
 25 27  2  0
 30 33  1  0
  4  2  1  0
  7  9  1  0
  2  1  1  0
 37 36  2  0
  2  3  2  0
  6 45  1  0
  6 46  1  0
  5 44  1  6
 28 62  1  0
 28 63  1  0
 23 58  1  1
 39 73  1  0
 39 74  1  0
 39 75  1  0
  9 50  1  1
 22 55  1  0
 22 56  1  0
 22 57  1  0
 37 72  1  0
 36 71  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 14 53  1  0
 12 52  1  0
 11 51  1  0
 18 54  1  1
 32 68  1  0
 32 69  1  0
 32 70  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END


  Mrv1652306202122113D          

 76 81  0  0  0  0            999 V2000
   -3.6635   -2.5842    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -1.7030    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.4474   -0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.2448    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -0.3646   -0.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7415    1.0494   -0.1256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7535    2.2007   -0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2870    2.2737   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    3.5884    0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6505    3.9317   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    4.6542   -2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    4.7311   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    4.1179   -1.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    3.6483   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    4.6691   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    4.5518    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    5.4578    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    3.2479    0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2804    2.6963    1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.9799    0.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9597    0.5077    0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5454    0.0973    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.5052    0.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8757    1.1043   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.6712   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    2.2330   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    1.7214    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.9016    0.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5906   -1.8247   -0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4843   -3.1181   -0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7898   -3.8285    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.7768   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -4.1130   -1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -3.7087   -2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -3.7622   -3.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -3.3638   -2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -2.6802   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.9936   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6153   -2.9193    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.4999   -0.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7225   -2.0383    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -3.4833    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755   -2.8793    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.6406   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.1207    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    1.1585   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    3.1889   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    2.2563   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.4640   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    3.5915    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    5.0730   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195    5.1712   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    3.1406    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    3.1912    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    0.1718    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    0.7472    3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -0.9109    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.1014    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    2.6800   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    3.0086   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    1.4333   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -1.3407    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -0.8078    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.2803   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -4.7194    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -4.1994    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -3.1905    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   -2.1933   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -2.2036   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -3.6921   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -3.7343   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -2.6205   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.7290    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -3.9716    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -2.8691    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -0.1067   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0
 33 34  1  0  0  0  0
 36 34  1  0  0  0  0
 18 16  1  0  0  0  0
 34 35  2  0  0  0  0
 16 15  1  0  0  0  0
 30 31  1  1  0  0  0
 40 21  1  0  0  0  0
 29 64  1  6  0  0  0
 40  5  1  0  0  0  0
 23 24  1  0  0  0  0
 21 20  1  0  0  0  0
  7  8  1  6  0  0  0
  7  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
  6  5  1  0  0  0  0
 38 40  1  0  0  0  0
 29 28  1  0  0  0  0
 28 23  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  2  0  0  0  0
 11 10  1  0  0  0  0
 23 21  1  0  0  0  0
 40 76  1  6  0  0  0
 20 18  1  0  0  0  0
 20 19  1  1  0  0  0
 18 19  1  0  0  0  0
 38 39  1  1  0  0  0
 38 29  1  0  0  0  0
  9 15  1  0  0  0  0
  5  4  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
  7 20  1  0  0  0  0
 24 25  1  0  0  0  0
 38 37  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  1  0  0  0
 25 27  2  0  0  0  0
 30 33  1  0  0  0  0
  4  2  1  0  0  0  0
  7  9  1  0  0  0  0
  2  1  1  0  0  0  0
 37 36  2  0  0  0  0
  2  3  2  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  5 44  1  6  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 23 58  1  1  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
  9 50  1  1  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 37 72  1  0  0  0  0
 36 71  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
 14 53  1  0  0  0  0
 12 52  1  0  0  0  0
 11 51  1  0  0  0  0
 18 54  1  1  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037214

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)[C@@]2([H])O[C@@]22[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O10/c1-15(31)36-18-13-28(6)23(17-9-11-35-14-17)38-25(34)24-30(28,40-24)29(7)20(37-16(2)32)12-19-26(3,4)39-21(33)8-10-27(19,5)22(18)29/h8-11,14,18-20,22-24H,12-13H2,1-7H3/t18-,19-,20+,22+,23-,24+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
KBHXMBRAEKSSSL-YOEPIPLCSA-N

> <FORMULA>
C30H36O10

> <MOLECULAR_WEIGHT>
556.608

> <EXACT_MASS>
556.230847359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.35025871392469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,7R,8S,10S,11R,12R,18R,20R)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-10-yl acetate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
2.8922774733333334

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8726029573141525

> <JCHEM_POLAR_SURFACE_AREA>
130.87000000000003

> <JCHEM_REFRACTIVITY>
136.90420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,7R,8S,10S,11R,12R,18R,20R)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
   -3.6635   -2.5842    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -1.7030    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.4474   -0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.2448    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -0.3646   -0.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7415    1.0494   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    2.2007   -0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2870    2.2737   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    3.5884    0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6505    3.9317   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    4.6542   -2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    4.7311   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    4.1179   -1.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    3.6483   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    4.6691   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    4.5518    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    5.4578    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    3.2479    0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2804    2.6963    1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.9799    0.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9597    0.5077    0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5454    0.0973    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.5052    0.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8757    1.1043   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.6712   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    2.2330   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    1.7214    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.9016    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.8247   -0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4843   -3.1181   -0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7898   -3.8285    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.7768   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -4.1130   -1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -3.7087   -2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -3.7622   -3.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -3.3638   -2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -2.6802   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.9936   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6153   -2.9193    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.4999   -0.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7225   -2.0383    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -3.4833    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755   -2.8793    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.6406   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.1207    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    1.1585   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    3.1889   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    2.2563   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.4640   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    3.5915    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    5.0730   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195    5.1712   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    3.1406    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    3.1912    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    0.1718    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    0.7472    3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9354    1.1014    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    2.6800   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    3.0086   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    1.4333   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -1.3407    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -0.8078    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.2803   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -4.7194    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -4.1994    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -3.1905    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   -2.1933   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -2.2036   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -3.6921   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -3.7343   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -2.6205   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.7290    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -3.9716    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -2.8691    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -0.1067   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 33 34  1  0
 36 34  1  0
 18 16  1  0
 34 35  2  0
 16 15  1  0
 30 31  1  1
 40 21  1  0
 29 64  1  6
 40  5  1  0
 23 24  1  0
 21 20  1  0
  7  8  1  6
  7  6  1  0
  9 10  1  0
 10 14  2  0
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 38 40  1  0
 29 28  1  0
 28 23  1  0
 14 13  1  0
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 12 11  2  0
 11 10  1  0
 23 21  1  0
 40 76  1  6
 20 18  1  0
 20 19  1  1
 18 19  1  0
 38 39  1  1
 38 29  1  0
  9 15  1  0
  5  4  1  0
 29 30  1  0
 30 32  1  0
  7 20  1  0
 24 25  1  0
 38 37  1  0
 25 26  1  0
 21 22  1  1
 25 27  2  0
 30 33  1  0
  4  2  1  0
  7  9  1  0
  2  1  1  0
 37 36  2  0
  2  3  2  0
  6 45  1  0
  6 46  1  0
  5 44  1  6
 28 62  1  0
 28 63  1  0
 23 58  1  1
 39 73  1  0
 39 74  1  0
 39 75  1  0
  9 50  1  1
 22 55  1  0
 22 56  1  0
 22 57  1  0
 37 72  1  0
 36 71  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
  8 47  1  0
  8 48  1  0
  8 49  1  0
 14 53  1  0
 12 52  1  0
 11 51  1  0
 18 54  1  1
 32 68  1  0
 32 69  1  0
 32 70  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.664  -2.584   1.222  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.079  -1.703   0.162  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.620  -1.447  -0.903  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.858  -1.245   0.557  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.175  -0.365  -0.353  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.742   1.049  -0.126  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.754   2.201  -0.366  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.287   2.274  -1.842  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.414   3.588   0.012  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.651   3.932  -0.779  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.735   4.654  -2.006  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.069   4.731  -2.328  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.819   4.118  -1.379  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.961   3.648  -0.440  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.452   4.669  -0.131  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.820   4.552   0.342  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.636   5.458   0.248  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.218   3.248   0.928  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.280   2.696   1.844  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.432   1.980   0.588  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.960   0.508   0.857  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.545   0.097   2.296  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.514   0.505   0.746  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.876   1.104  -0.526  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.113   1.671  -0.603  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.333   2.233  -1.973  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.922   1.721   0.310  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.112  -0.902   0.803  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.591  -1.825  -0.322  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.484  -3.118  -0.453  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.790  -3.829   0.878  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.853  -2.777  -1.091  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.836  -4.113  -1.267  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.455  -3.709  -2.497  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.131  -3.762  -3.508  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.031  -3.364  -2.483  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.422  -2.680  -1.502  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.007  -1.994  -0.250  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.615  -2.919   0.919  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.376  -0.500  -0.207  0.00  0.00           C+0
HETATM   41  H   UNK     0      -3.723  -2.038   2.167  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.053  -3.483   1.334  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.676  -2.879   0.931  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.420  -0.641  -1.387  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.131   1.121   0.900  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.622   1.159  -0.771  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.279   3.189  -2.045  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.143   2.256  -2.525  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.371   1.464  -2.149  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.726   3.591   1.065  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.919   5.073  -2.580  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.620   5.171  -3.148  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.424   3.141   0.395  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.261   3.191   1.207  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.537   0.172   2.442  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.016   0.747   3.043  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.843  -0.911   2.566  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.935   1.101   1.565  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.330   2.680  -2.026  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.591   3.009  -2.179  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.270   1.433  -2.716  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.929  -1.341   1.788  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.199  -0.808   0.714  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.759  -1.280  -1.265  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.405  -4.719   0.699  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.890  -4.199   1.370  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.335  -3.191   1.579  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.489  -2.193  -0.418  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.735  -2.204  -2.016  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.394  -3.692  -1.360  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.474  -3.734  -3.337  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.661  -2.620  -1.613  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.188  -2.729   1.826  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.796  -3.972   0.665  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.439  -2.869   1.186  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.744  -0.107  -1.159  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   40    6    4   44                                             
CONECT    6    7    5   45   46                                             
CONECT    7    8    6   20    9                                             
CONECT    8    7   47   48   49                                             
CONECT    9   10   15    7   50                                             
CONECT   10    9   14   11                                                  
CONECT   11   12   10   51                                                  
CONECT   12   13   11   52                                                  
CONECT   13   14   12                                                       
CONECT   14   10   13   53                                                  
CONECT   15   16    9                                                       
CONECT   16   17   18   15                                                  
CONECT   17   16                                                            
CONECT   18   16   20   19   54                                             
CONECT   19   20   18                                                       
CONECT   20   21   18   19    7                                             
CONECT   21   40   20   23   22                                             
CONECT   22   21   55   56   57                                             
CONECT   23   24   28   21   58                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   59   60   61                                             
CONECT   27   25                                                            
CONECT   28   29   23   62   63                                             
CONECT   29   64   28   38   30                                             
CONECT   30   31   29   32   33                                             
CONECT   31   30   65   66   67                                             
CONECT   32   30   68   69   70                                             
CONECT   33   34   30                                                       
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   37   71                                                  
CONECT   37   38   36   72                                                  
CONECT   38   40   39   29   37                                             
CONECT   39   38   73   74   75                                             
CONECT   40   21    5   38   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   18                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
   -3.6635   -2.5842    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -1.7030    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201   -1.4474   -0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.2448    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1751   -0.3646   -0.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7415    1.0494   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535    2.2007   -0.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2870    2.2737   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    3.5884    0.0116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6505    3.9317   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353    4.6542   -2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    4.7311   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188    4.1179   -1.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9605    3.6483   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    4.6691   -0.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    4.5518    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    5.4578    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    3.2479    0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2804    2.6963    1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    1.9799    0.5875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9597    0.5077    0.8573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5454    0.0973    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    0.5052    0.7455 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8757    1.1043   -0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    1.6712   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    2.2330   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9218    1.7214    0.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.9016    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -1.8247   -0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4843   -3.1181   -0.4530 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7898   -3.8285    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.7768   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363   -4.1130   -1.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -3.7087   -2.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -3.7622   -3.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -3.3638   -2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -2.6802   -1.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -1.9936   -0.2496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6153   -2.9193    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.4999   -0.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7225   -2.0383    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -3.4833    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755   -2.8793    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.6406   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    1.1207    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218    1.1585   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    3.1889   -2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    2.2563   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.4640   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260    3.5915    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    5.0730   -2.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195    5.1712   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    3.1406    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    3.1912    1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366    0.1718    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    0.7472    3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -0.9109    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    1.1014    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3298    2.6800   -2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    3.0086   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    1.4333   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -1.3407    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -0.8078    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591   -1.2803   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053   -4.7194    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -4.1994    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -3.1905    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894   -2.1933   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -2.2036   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -3.6921   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -3.7343   -3.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -2.6205   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.7290    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -3.9716    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388   -2.8691    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -0.1067   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0
 33 34  1  0
 36 34  1  0
 18 16  1  0
 34 35  2  0
 16 15  1  0
 30 31  1  1
 40 21  1  0
 29 64  1  6
 40  5  1  0
 23 24  1  0
 21 20  1  0
  7  8  1  6
  7  6  1  0
  9 10  1  0
 10 14  2  0
  6  5  1  0
 38 40  1  0
 29 28  1  0
 28 23  1  0
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 40 76  1  6
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 38 39  1  1
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  9 15  1  0
  5  4  1  0
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  7 20  1  0
 24 25  1  0
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 21 22  1  1
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  4  2  1  0
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  2  1  1  0
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  2  3  2  0
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  6 46  1  0
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  9 50  1  1
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  8 48  1  0
  8 49  1  0
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 32 68  1  0
 32 69  1  0
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 26 59  1  0
 26 60  1  0
 26 61  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

View in JSmol

Synonyms

Value	Source
7a,11b-Diacetoxy-7-deoxoobacunoate epsilon-lactone	Generator
7a,11b-Diacetoxy-7-deoxoobacunoic acid epsilon-lactone	Generator
7alpha,11beta-Diacetoxy-7-deoxoobacunoate epsilon-lactone	Generator
7Α,11β-diacetoxy-7-deoxoobacunoate epsilon-lactone	Generator
7Α,11β-diacetoxy-7-deoxoobacunoic acid epsilon-lactone	Generator

Chemical Formula

C₃₀H₃₆O₁₀

Average Mass

556.6080 Da

Monoisotopic Mass

556.23085 Da

IUPAC Name

(1S,2R,4S,7R,8S,10S,11R,12R,18R,20R)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-10-yl acetate

Traditional Name

(1S,2R,4S,7R,8S,10S,11R,12R,18R,20R)-20-(acetyloxy)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-en-10-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)[C@@]2([H])O[C@@]22[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H36O10/c1-15(31)36-18-13-28(6)23(17-9-11-35-14-17)38-25(34)24-30(28,40-24)29(7)20(37-16(2)32)12-19-26(3,4)39-21(33)8-10-27(19,5)22(18)29/h8-11,14,18-20,22-24H,12-13H2,1-7H3/t18-,19-,20+,22+,23-,24+,27-,28-,29+,30+/m0/s1

InChI Key

KBHXMBRAEKSSSL-YOEPIPLCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cedrala odorata	-	KNApSAcK
Cedrela odorata	JEOL database	Kipassa, N.T., et al, Phytochem. 69, 1782 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
1,4-dioxepane
Delta valerolactone
Dioxepane
Delta_valerolactone
Pyran
Oxane
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Furan
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.22	ALOGPS
logP	2.89	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	130.87 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.9 m³·mol⁻¹	ChemAxon
Polarizability	56.35 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

28285224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24882531

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kipassa, N.T., et al. (2008). Kipassa, N.T., et al, Phytochem. 69, 1782 (2008). Phytochem..

Showing NP-Card for odoratin A (NP0037214)

MOL for NP0037214 (odoratin A)

3D MOL for NP0037214 (odoratin A)

3D SDF for NP0037214 (odoratin A)

3D-SDF for NP0037214 (odoratin A)

PDB for NP0037214 (odoratin A)

3D PDB for NP0037214 (odoratin A)

SMILES for NP0037214 (odoratin A)

INCHI for NP0037214 (odoratin A)

Structure for NP0037214 (odoratin A)

3D Structure for NP0037214 (odoratin A)