NP-MRD: Showing NP-Card for 1-O-acetylaglaroxin A (NP0032589)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 23:21:20 UTC

Updated at

2021-06-30 00:01:52 UTC

NP-MRD ID

NP0032589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-O-acetylaglaroxin A

Provided By

JEOL Database JEOL Logo

Description

Agaroxin A 1-O-acetate, also known as agaroxin a 1-O-acetic acid, belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton. 1-O-acetylaglaroxin A is found in Aglaia edulis. 1-O-acetylaglaroxin A was first documented in 2006 (Kim, S., et al.). Based on a literature review a small amount of articles have been published on Agaroxin A 1-O-acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101213D          

 72 77  0  0  0  0            999 V2000
   -2.7417   -5.1829   -3.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -3.7869   -3.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -2.9526   -3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -1.5946   -3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.6334   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -1.0001   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    0.0738   -0.7591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2282    0.4945    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.0158    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.0388    2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.5804    3.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.0795    3.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.0563    2.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.5330    2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -2.2644    3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -0.4847    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.2746    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8207   -1.4501   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    0.9468    0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8256    1.3125    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.5223    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.0146    2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -0.4540    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    2.1118   -0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5144    2.9555    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    2.6314    1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    4.1068    0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    4.7481   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    4.8005    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.3935   -1.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8927    1.2579   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    2.2314   -3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    2.1651   -5.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.1204   -5.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    0.1412   -4.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.2077   -3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -1.5628    4.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -1.2987    5.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0152   -0.6943    4.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -2.3732   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.3382   -2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -5.4826   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -5.4791   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -5.7084   -4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -1.2762   -4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.4125   -2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    0.3442    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -1.6153    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -2.6415    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -3.1314    3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.5090    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.7051   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.3436    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    2.0169    2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    1.0188    3.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    2.7856   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    5.8166   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    4.6183   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    4.3459   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    5.0215    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    5.7363    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    4.2070    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    2.0009   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    3.0494   -3.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.9249   -5.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.0616   -6.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.6864   -4.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.5949   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -2.2450    6.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.6310    6.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -2.7324   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -4.3810   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 19  1  0  0  0  0
 19 17  1  0  0  0  0
 34 35  2  0  0  0  0
 17 18  1  6  0  0  0
 32 33  2  0  0  0  0
  7  6  1  6  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
  6  5  2  0  0  0  0
 36 31  2  0  0  0  0
  5  4  1  0  0  0  0
 12 37  1  0  0  0  0
  4  3  2  0  0  0  0
 37 38  1  0  0  0  0
  3 41  1  0  0  0  0
 38 39  1  0  0  0  0
 41 40  2  0  0  0  0
 40  6  1  0  0  0  0
 39 11  1  0  0  0  0
 19 20  1  0  0  0  0
 16  9  2  0  0  0  0
 24 25  1  0  0  0  0
 31 32  1  0  0  0  0
 25 26  2  0  0  0  0
 11 10  2  0  0  0  0
 25 27  1  0  0  0  0
 10  9  1  0  0  0  0
 27 28  1  0  0  0  0
  9  8  1  0  0  0  0
 27 29  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
 17 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17  7  1  0  0  0  0
 20 21  1  0  0  0  0
 33 34  1  0  0  0  0
 21 23  2  0  0  0  0
 16 13  1  0  0  0  0
 21 22  1  0  0  0  0
 13 12  2  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 10 47  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 30 63  1  6  0  0  0
 24 56  1  6  0  0  0
 19 52  1  6  0  0  0
 18 51  1  0  0  0  0
  5 46  1  0  0  0  0
  4 45  1  0  0  0  0
 41 72  1  0  0  0  0
 40 71  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END

     RDKit          3D

 72 77  0  0  0  0  0  0  0  0999 V2000
   -2.7417   -5.1829   -3.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -3.7869   -3.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -2.9526   -3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -1.5946   -3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.6334   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -1.0001   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    0.0738   -0.7591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2282    0.4945    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.0158    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.0388    2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.5804    3.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.0795    3.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.0563    2.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.5330    2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -2.2644    3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -0.4847    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.2746    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8207   -1.4501   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    0.9468    0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8256    1.3125    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.5223    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.0146    2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -0.4540    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    2.1118   -0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5144    2.9555    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    2.6314    1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    4.1068    0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    4.7481   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    4.8005    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.3935   -1.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8927    1.2579   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    2.2314   -3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    2.1651   -5.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.1204   -5.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    0.1412   -4.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.2077   -3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -1.5628    4.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -1.2987    5.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -0.6943    4.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -2.3732   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.3382   -2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -5.4826   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -5.4791   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -5.7084   -4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -1.2762   -4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.4125   -2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    0.3442    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -1.6153    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -2.6415    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -3.1314    3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.5090    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.7051   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.3436    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    2.0169    2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    1.0188    3.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    2.7856   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    5.8166   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    4.6183   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    4.3459   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    5.0215    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    5.7363    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    4.2070    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    2.0009   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    3.0494   -3.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.9249   -5.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.0616   -6.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.6864   -4.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.5949   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -2.2450    6.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.6310    6.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -2.7324   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -4.3810   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 30  1  0
 30 24  1  0
 24 19  1  0
 19 17  1  0
 34 35  2  0
 17 18  1  6
 32 33  2  0
  7  6  1  6
 30 31  1  0
 35 36  1  0
  6  5  2  0
 36 31  2  0
  5  4  1  0
 12 37  1  0
  4  3  2  0
 37 38  1  0
  3 41  1  0
 38 39  1  0
 41 40  2  0
 40  6  1  0
 39 11  1  0
 19 20  1  0
 16  9  2  0
 24 25  1  0
 31 32  1  0
 25 26  2  0
 11 10  2  0
 25 27  1  0
 10  9  1  0
 27 28  1  0
  9  8  1  0
 27 29  1  0
  8  7  1  0
 13 14  1  0
 17 16  1  0
 14 15  1  0
 17  7  1  0
 20 21  1  0
 33 34  1  0
 21 23  2  0
 16 13  1  0
 21 22  1  0
 13 12  2  0
  3  2  1  0
 11 12  1  0
  2  1  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 10 47  1  0
 38 69  1  0
 38 70  1  0
 30 63  1  6
 24 56  1  6
 19 52  1  6
 18 51  1  0
  5 46  1  0
  4 45  1  0
 41 72  1  0
 40 71  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END


  Mrv1652306202101213D          

 72 77  0  0  0  0            999 V2000
   -2.7417   -5.1829   -3.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -3.7869   -3.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -2.9526   -3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -1.5946   -3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.6334   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -1.0001   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    0.0738   -0.7591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2282    0.4945    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.0158    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.0388    2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.5804    3.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.0795    3.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.0563    2.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.5330    2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -2.2644    3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -0.4847    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.2746    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8207   -1.4501   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    0.9468    0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8256    1.3125    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.5223    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.0146    2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -0.4540    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    2.1118   -0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5144    2.9555    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    2.6314    1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    4.1068    0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    4.7481   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    4.8005    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.3935   -1.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8927    1.2579   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    2.2314   -3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    2.1651   -5.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.1204   -5.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    0.1412   -4.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.2077   -3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -1.5628    4.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -1.2987    5.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0152   -0.6943    4.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -2.3732   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.3382   -2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -5.4826   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -5.4791   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -5.7084   -4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -1.2762   -4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.4125   -2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    0.3442    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -1.6153    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -2.6415    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -3.1314    3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.5090    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.7051   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.3436    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    2.0169    2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    1.0188    3.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    2.7856   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    5.8166   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    4.6183   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    4.3459   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    5.0215    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    5.7363    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    4.2070    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    2.0009   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    3.0494   -3.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.9249   -5.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.0616   -6.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.6864   -4.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.5949   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -2.2450    6.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.6310    6.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -2.7324   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -4.3810   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 30  1  0  0  0  0
 30 24  1  0  0  0  0
 24 19  1  0  0  0  0
 19 17  1  0  0  0  0
 34 35  2  0  0  0  0
 17 18  1  6  0  0  0
 32 33  2  0  0  0  0
  7  6  1  6  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
  6  5  2  0  0  0  0
 36 31  2  0  0  0  0
  5  4  1  0  0  0  0
 12 37  1  0  0  0  0
  4  3  2  0  0  0  0
 37 38  1  0  0  0  0
  3 41  1  0  0  0  0
 38 39  1  0  0  0  0
 41 40  2  0  0  0  0
 40  6  1  0  0  0  0
 39 11  1  0  0  0  0
 19 20  1  0  0  0  0
 16  9  2  0  0  0  0
 24 25  1  0  0  0  0
 31 32  1  0  0  0  0
 25 26  2  0  0  0  0
 11 10  2  0  0  0  0
 25 27  1  0  0  0  0
 10  9  1  0  0  0  0
 27 28  1  0  0  0  0
  9  8  1  0  0  0  0
 27 29  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
 17 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17  7  1  0  0  0  0
 20 21  1  0  0  0  0
 33 34  1  0  0  0  0
 21 23  2  0  0  0  0
 16 13  1  0  0  0  0
 21 22  1  0  0  0  0
 13 12  2  0  0  0  0
  3  2  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 10 47  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 30 63  1  6  0  0  0
 24 56  1  6  0  0  0
 19 52  1  6  0  0  0
 18 51  1  0  0  0  0
  5 46  1  0  0  0  0
  4 45  1  0  0  0  0
 41 72  1  0  0  0  0
 40 71  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C3=C(O[C@@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])=C1OC([H])([H])OC1=C3OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H31NO9/c1-17(33)40-28-23(29(34)32(2)3)24(18-9-7-6-8-10-18)31(19-11-13-20(36-4)14-12-19)30(28,35)25-21(41-31)15-22-26(27(25)37-5)39-16-38-22/h6-15,23-24,28,35H,16H2,1-5H3/t23-,24-,28-,30+,31+/m1/s1

> <INCHI_KEY>
CZRRXJGGUKNLNR-SMEMBOTLSA-N

> <FORMULA>
C31H31NO9

> <MOLECULAR_WEIGHT>
561.587

> <EXACT_MASS>
561.199881582

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.3156833462152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,12R,13S,14R)-12-(dimethylcarbamoyl)-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.0^{3,7}.0^{10,14}]pentadeca-1(9),2,7-trien-11-yl acetate

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
2.6105616856666667

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.9132824047506

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.555119888530156

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7197149107636855

> <JCHEM_POLAR_SURFACE_AREA>
112.99

> <JCHEM_REFRACTIVITY>
144.7167

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,12R,13S,14R)-12-(dimethylcarbamoyl)-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.0^{3,7}.0^{10,14}]pentadeca-1(9),2,7-trien-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 77  0  0  0  0  0  0  0  0999 V2000
   -2.7417   -5.1829   -3.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -3.7869   -3.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -2.9526   -3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -1.5946   -3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.6334   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -1.0001   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    0.0738   -0.7591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2282    0.4945    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.0158    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.0388    2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.5804    3.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.0795    3.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.0563    2.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.5330    2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -2.2644    3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -0.4847    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.2746    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8207   -1.4501   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    0.9468    0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8256    1.3125    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.5223    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.0146    2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -0.4540    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    2.1118   -0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5144    2.9555    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    2.6314    1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    4.1068    0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    4.7481   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    4.8005    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.3935   -1.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8927    1.2579   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    2.2314   -3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    2.1651   -5.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.1204   -5.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    0.1412   -4.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.2077   -3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -1.5628    4.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -1.2987    5.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -0.6943    4.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -2.3732   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.3382   -2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -5.4826   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -5.4791   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -5.7084   -4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -1.2762   -4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.4125   -2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    0.3442    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -1.6153    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -2.6415    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -3.1314    3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.5090    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.7051   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.3436    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    2.0169    2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    1.0188    3.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    2.7856   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    5.8166   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    4.6183   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    4.3459   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    5.0215    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    5.7363    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    4.2070    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    2.0009   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    3.0494   -3.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.9249   -5.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.0616   -6.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.6864   -4.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.5949   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -2.2450    6.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.6310    6.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -2.7324   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -4.3810   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 30  1  0
 30 24  1  0
 24 19  1  0
 19 17  1  0
 34 35  2  0
 17 18  1  6
 32 33  2  0
  7  6  1  6
 30 31  1  0
 35 36  1  0
  6  5  2  0
 36 31  2  0
  5  4  1  0
 12 37  1  0
  4  3  2  0
 37 38  1  0
  3 41  1  0
 38 39  1  0
 41 40  2  0
 40  6  1  0
 39 11  1  0
 19 20  1  0
 16  9  2  0
 24 25  1  0
 31 32  1  0
 25 26  2  0
 11 10  2  0
 25 27  1  0
 10  9  1  0
 27 28  1  0
  9  8  1  0
 27 29  1  0
  8  7  1  0
 13 14  1  0
 17 16  1  0
 14 15  1  0
 17  7  1  0
 20 21  1  0
 33 34  1  0
 21 23  2  0
 16 13  1  0
 21 22  1  0
 13 12  2  0
  3  2  1  0
 11 12  1  0
  2  1  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 10 47  1  0
 38 69  1  0
 38 70  1  0
 30 63  1  6
 24 56  1  6
 19 52  1  6
 18 51  1  0
  5 46  1  0
  4 45  1  0
 41 72  1  0
 40 71  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
  1 42  1  0
  1 43  1  0
  1 44  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      -2.742  -5.183  -3.777  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.915  -3.787  -3.983  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.211  -2.953  -3.160  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.385  -1.595  -3.412  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.720  -0.633  -2.643  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.836  -1.000  -1.611  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.143   0.074  -0.759  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.228   0.495   0.153  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.896  -0.016   1.379  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.782  -0.039   2.438  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.298  -0.580   3.607  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.008  -1.079   3.723  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.884  -1.056   2.657  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.159  -1.533   2.630  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.615  -2.264   3.760  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.416  -0.485   1.473  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.107  -0.275   0.165  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.821  -1.450  -0.221  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.062   0.947   0.021  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.826   1.313   1.178  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.889   0.522   1.477  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.565   1.015   2.718  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.245  -0.454   0.830  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.244   2.112  -0.548  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.514   2.955   0.506  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.513   2.631   1.694  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.144   4.107   0.086  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.005   4.748  -1.211  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.000   4.801   1.038  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.272   1.393  -1.517  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.893   1.258  -2.910  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.597   2.231  -3.881  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.145   2.165  -5.164  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.998   1.120  -5.503  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.295   0.141  -4.561  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.747   0.208  -3.276  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.216  -1.563   4.980  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.042  -1.299   5.627  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.015  -0.694   4.759  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.708  -2.373  -1.348  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.375  -3.338  -2.118  0.00  0.00           C+0
HETATM   42  H   UNK     0      -3.097  -5.483  -2.786  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.699  -5.479  -3.930  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.349  -5.708  -4.521  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.050  -1.276  -4.211  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.916   0.413  -2.865  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.789   0.344   2.352  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.709  -1.615   4.636  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.615  -2.642   3.526  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.977  -3.131   3.961  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.598  -1.509   0.377  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.800   0.705  -0.758  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.391   0.344   2.970  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.966   2.017   2.548  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.856   1.019   3.550  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.943   2.786  -1.058  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.178   5.817  -1.060  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.940   4.618  -1.764  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.821   4.346  -1.792  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.958   5.021   0.556  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.514   5.736   1.328  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.193   4.207   1.935  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.636   2.001  -1.635  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.083   3.049  -3.656  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.899   2.925  -5.901  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.422   1.062  -6.501  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.949  -0.686  -4.824  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.997  -0.595  -2.587  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.447  -2.245   6.003  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.866  -0.631   6.478  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.094  -2.732  -0.526  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.220  -4.381  -1.863  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    4   41    2                                                  
CONECT    4    5    3   45                                                  
CONECT    5    6    4   46                                                  
CONECT    6    7    5   40                                                  
CONECT    7   30    6    8   17                                             
CONECT    8    9    7                                                       
CONECT    9   16   10    8                                                  
CONECT   10   11    9   47                                                  
CONECT   11   39   10   12                                                  
CONECT   12   37   13   11                                                  
CONECT   13   14   16   12                                                  
CONECT   14   13   15                                                       
CONECT   15   14   48   49   50                                             
CONECT   16    9   17   13                                                  
CONECT   17   19   18   16    7                                             
CONECT   18   17   51                                                       
CONECT   19   24   17   20   52                                             
CONECT   20   19   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21   53   54   55                                             
CONECT   23   21                                                            
CONECT   24   30   19   25   56                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   57   58   59                                             
CONECT   29   27   60   61   62                                             
CONECT   30    7   24   31   63                                             
CONECT   31   30   36   32                                                  
CONECT   32   33   31   64                                                  
CONECT   33   32   34   65                                                  
CONECT   34   35   33   66                                                  
CONECT   35   34   36   67                                                  
CONECT   36   35   31   68                                                  
CONECT   37   12   38                                                       
CONECT   38   37   39   69   70                                             
CONECT   39   38   11                                                       
CONECT   40   41    6   71                                                  
CONECT   41    3   40   72                                                  
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47   10                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   38                                                            
CONECT   70   38                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  154    0
END

RDKit          3D

72 77  0  0  0  0  0  0  0  0999 V2000
   -2.7417   -5.1829   -3.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -3.7869   -3.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -2.9526   -3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3851   -1.5946   -3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.6334   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -1.0001   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428    0.0738   -0.7591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2282    0.4945    0.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -0.0158    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.0388    2.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -0.5804    3.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.0795    3.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.0563    2.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -1.5330    2.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -2.2644    3.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -0.4847    1.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.2746    0.1646 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8207   -1.4501   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    0.9468    0.0208 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8256    1.3125    1.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.5223    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.0146    2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -0.4540    0.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    2.1118   -0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5144    2.9555    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126    2.6314    1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    4.1068    0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053    4.7481   -1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    4.8005    1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    1.3935   -1.5174 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8927    1.2579   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    2.2314   -3.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451    2.1651   -5.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.1204   -5.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    0.1412   -4.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.2077   -3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157   -1.5628    4.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425   -1.2987    5.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152   -0.6943    4.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -2.3732   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -3.3382   -2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -5.4826   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -5.4791   -3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -5.7084   -4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -1.2762   -4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    0.4125   -2.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    0.3442    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7086   -1.6153    4.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155   -2.6415    3.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774   -3.1314    3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -1.5090    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.7051   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.3436    2.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    2.0169    2.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    1.0188    3.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9427    2.7856   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    5.8166   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    4.6183   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8214    4.3459   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    5.0215    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135    5.7363    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1928    4.2070    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    2.0009   -1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    3.0494   -3.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    2.9249   -5.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.0616   -6.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.6864   -4.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.5949   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473   -2.2450    6.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.6310    6.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -2.7324   -0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2199   -4.3810   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 30  1  0
 30 24  1  0
 24 19  1  0
 19 17  1  0
 34 35  2  0
 17 18  1  6
 32 33  2  0
  7  6  1  6
 30 31  1  0
 35 36  1  0
  6  5  2  0
 36 31  2  0
  5  4  1  0
 12 37  1  0
  4  3  2  0
 37 38  1  0
  3 41  1  0
 38 39  1  0
 41 40  2  0
 40  6  1  0
 39 11  1  0
 19 20  1  0
 16  9  2  0
 24 25  1  0
 31 32  1  0
 25 26  2  0
 11 10  2  0
 25 27  1  0
 10  9  1  0
 27 28  1  0
  9  8  1  0
 27 29  1  0
  8  7  1  0
 13 14  1  0
 17 16  1  0
 14 15  1  0
 17  7  1  0
 20 21  1  0
 33 34  1  0
 21 23  2  0
 16 13  1  0
 21 22  1  0
 13 12  2  0
  3  2  1  0
 11 12  1  0
  2  1  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 35 67  1  0
 36 68  1  0
 10 47  1  0
 38 69  1  0
 38 70  1  0
 30 63  1  6
 24 56  1  6
 19 52  1  6
 18 51  1  0
  5 46  1  0
  4 45  1  0
 41 72  1  0
 40 71  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 29 62  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END

View in JSmol

Synonyms

Value	Source
Agaroxin a 1-O-acetic acid	Generator

Chemical Formula

C₃₁H₃₁NO₉

Average Mass

561.5870 Da

Monoisotopic Mass

561.19988 Da

IUPAC Name

(10S,11R,12R,13S,14R)-12-(dimethylcarbamoyl)-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.0^{3,7}.0^{10,14}]pentadeca-1(9),2,7-trien-11-yl acetate

Traditional Name

(10S,11R,12R,13S,14R)-12-(dimethylcarbamoyl)-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.0^{3,7}.0^{10,14}]pentadeca-1(9),2,7-trien-11-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C3=C(O[C@@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C(=O)N(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])=C1OC([H])([H])OC1=C3OC([H])([H])[H]

InChI Identifier

InChI=1S/C31H31NO9/c1-17(33)40-28-23(29(34)32(2)3)24(18-9-7-6-8-10-18)31(19-11-13-20(36-4)14-12-19)30(28,35)25-21(41-31)15-22-26(27(25)37-5)39-16-38-22/h6-15,23-24,28,35H,16H2,1-5H3/t23-,24-,28-,30+,31+/m1/s1

InChI Key

CZRRXJGGUKNLNR-SMEMBOTLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Aglaia edulis	JEOL database	Kim, S., et al, J. Nat. Prod. 69, 1769 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Flavaglines

Direct Parent

Flavaglines

Alternative Parents

Substituents

Flavagline skeleton
Stilbene
Coumaran
Benzodioxole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary carboxylic acid amide
Tertiary alcohol
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.48	ALOGPS
logP	2.61	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144.72 m³·mol⁻¹	ChemAxon
Polarizability	58.32 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	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

17257414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16099505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim, S., et al. (2006). Kim, S., et al, J. Nat. Prod. 69, 1769 (2006) . J. Nat. Prod..

Showing NP-Card for 1-O-acetylaglaroxin A (NP0032589)

MOL for NP0032589 (1-O-acetylaglaroxin A)

3D MOL for NP0032589 (1-O-acetylaglaroxin A)

3D SDF for NP0032589 (1-O-acetylaglaroxin A)

3D-SDF for NP0032589 (1-O-acetylaglaroxin A)

PDB for NP0032589 (1-O-acetylaglaroxin A)

3D PDB for NP0032589 (1-O-acetylaglaroxin A)

SMILES for NP0032589 (1-O-acetylaglaroxin A)

INCHI for NP0032589 (1-O-acetylaglaroxin A)

Structure for NP0032589 (1-O-acetylaglaroxin A)

3D Structure for NP0032589 (1-O-acetylaglaroxin A)