NP-MRD: Showing NP-Card for (1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one (NP0309482)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 04:06:55 UTC

Updated at

2022-09-11 04:06:55 UTC

NP-MRD ID

NP0309482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one

Description

Paraherquamide A belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Based on a literature review very few articles have been published on Paraherquamide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206072D          

 36 42  0  0  1  0            999 V2000
    2.2142   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    0.4576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    1.5813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4655    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    1.9707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9872    2.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    3.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    2.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4817    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    1.1231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8985    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    1.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    2.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6789    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    3.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    3.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869    2.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    2.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6869    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    0.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
  7 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 28 36  1  0  0  0  0
M  END

     RDKit          3D

 71 77  0  0  0  0  0  0  0  0999 V2000
   -2.6783    1.9071    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    1.0078    1.2425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    0.2199    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    0.0906    1.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -0.4688   -0.3600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7562   -1.4355   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.5826   -0.1278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4504   -0.9951    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -1.5578    2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4216   -2.0337    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    0.2843    0.9354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5577    1.4310    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    0.8389    0.2406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4932    1.4070   -1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    0.5806   -1.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817    1.2867   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    0.2399   -1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1811   -1.0225   -0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9014   -1.9381    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9501   -1.6758   -2.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473    0.3355    2.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    0.3029    3.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    0.4262    2.1472 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    0.4467    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.3602    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.3653   -1.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965    0.4542   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    0.5396   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217    0.5356    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766    0.6117    1.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2196    0.9671    1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    0.7965    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    0.2180   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5729    0.7109   -2.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6383   -1.2819   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    0.6217   -1.7335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.6673    3.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651    2.9590    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    2.0311    2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7720   -2.0833   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -2.0796    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -0.5500   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -1.8272    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -0.9147    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -2.5130    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -2.0265   -0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.9610    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525   -3.0539    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    2.0483   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    2.1262    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.2869   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    2.4787   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082    1.7121   -2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    2.0842   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5522    0.0804   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6831    0.5130   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817   -2.5728   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5084   -1.4528    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -2.5972    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212   -1.4089   -2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.0428    4.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.3052   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.4574   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214    1.4255    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9481    1.1605    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3190    0.1744   -3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6107    0.6027   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.7850   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854   -1.6980   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039   -1.6145   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5227   -1.5814   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 11 21  1  1
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 13  2  1  0
 29 24  1  0
 15  5  1  0
 36 28  1  0
 18  5  1  0
 13  7  1  0
 25 11  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  6
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 22 61  1  0
 26 62  1  0
 27 63  1  0
 31 64  1  0
 32 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
M  END


  Mrv1652309112206072D          

 36 42  0  0  1  0            999 V2000
    2.2142   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    0.4576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197    0.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    1.5813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4655    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    1.9707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9872    2.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    3.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495    2.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4817    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    1.1231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8985    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    1.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    2.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6789    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    3.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    3.0675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869    2.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    2.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6869    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7679    0.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
  7 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 28 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)[C@]23C[C@@H]4C(C)(C)[C@@]5(C[C@]14CN2CC[C@@]3(C)O)C(O)=NC1=C5C=CC2=C1OC=CC(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25-,26-,27-,28+/m1/s1

> <INCHI_KEY>
UVZZDDLIOJPDKX-ZFXPIMNVSA-N

> <FORMULA>
C28H35N3O5

> <MOLECULAR_WEIGHT>
493.604

> <EXACT_MASS>
493.257671239

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.777599934376425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,3'R,7'S,8R,12'R)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-13'-one

> <JCHEM_LOGP>
-0.3915021000449468

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.9648257285709

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.215810782516162

> <JCHEM_PKA_STRONGEST_BASIC>
8.631147510798561

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
135.6657

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,3'R,7'S,8R,12'R)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-13'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       4.877   0.031   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.091   1.356   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.526   1.705   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.625   0.456   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.574   3.295   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.691   4.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.279   4.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.403   5.594   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.260   6.627   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.370   6.793   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.673   4.684   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.109   3.218   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.534   2.890   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.934   2.711   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.403   1.855   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.431   3.035   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.782   4.750   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.215   3.821   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.645   4.392   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.237   2.669   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.177   6.139   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.296   7.403   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       8.717   6.109   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.164   4.636   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.901   3.755   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.032   2.221   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.426   1.567   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.689   2.448   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.558   3.982   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.676   5.041   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.201   4.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.985   3.502   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.438   2.063   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.963   1.849   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.569   0.528   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.971   1.593   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15   18                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   21   25                                             
CONECT   12   11   13                                                       
CONECT   13   12    7    2   14                                             
CONECT   14   13   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    5   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   11   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   11   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   28                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Value	Source
Paraherquamide	MeSH

Chemical Formula

C₂₈H₃₅N₃O₅

Average Mass

493.6040 Da

Monoisotopic Mass

493.25767 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C(=O)[C@]23C[C@@H]4C(C)(C)[C@@]5(C[C@]14CN2CC[C@@]3(C)O)C(O)=NC1=C5C=CC2=C1OC=CC(C)(C)O2

InChI Identifier

InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25-,26-,27-,28+/m1/s1

InChI Key

UVZZDDLIOJPDKX-ZFXPIMNVSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Azaspirodecane
Indole or derivatives
Dihydroindole
Indolizidine
1,4-dioxepine
Alkyl aryl ether
Dioxepine
Aralkylamine
N-alkylpiperazine
N-methylpiperazine
Delta-lactam
Piperidinone
Benzenoid
N-alkylpyrrolidine
1,4-diazinane
Piperazine
Piperidine
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary alcohol
Lactam
Carboxamide group
Tertiary aliphatic amine
Amino acid or derivatives
Secondary carboxylic acid amide
Tertiary amine
Oxacycle
Azacycle
Carboxylic acid derivative
Ether
Alcohol
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017050

Chemspider ID

30845621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26193229

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one (NP0309482)

MOL for NP0309482 ((1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

3D MOL for NP0309482 ((1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

3D SDF for NP0309482 ((1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

3D-SDF for NP0309482 ((1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

PDB for NP0309482 ((1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

3D PDB for NP0309482 ((1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

SMILES for NP0309482 ((1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

INCHI for NP0309482 ((1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

Structure for NP0309482 ((1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

3D Structure for NP0309482 ((1'r,3'r,7's,8r,12'r)-9,12'-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)