NP-MRD: Showing NP-Card for (+)-Antioquine (NP0083648)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 04:37:17 UTC

Updated at

2022-04-29 04:37:17 UTC

NP-MRD ID

NP0083648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Antioquine

Description

CHEMBL452904 belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. (+)-Antioquine is found in Xylopia columbiana. Based on a literature review very few articles have been published on CHEMBL452904.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206372D          

 47 53  0  0  1  0            999 V2000
   10.6035    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8057    3.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5887    2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1694    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9199    0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -0.7510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5975   -1.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    0.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -1.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   -1.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    2.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    1.8310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0392    1.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -0.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7908    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0966    3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602    3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807    3.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2218    2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
M  END

     RDKit          3D

 85 91  0  0  0  0  0  0  0  0999 V2000
    0.9031    3.1742    3.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    2.5330    2.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    2.5366    1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    3.2289    1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    3.2642    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    2.6224   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    1.9418   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325    1.8616    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    1.2467    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.8149    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    1.6860   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    2.9977   -0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796    1.2018   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516    2.0992   -0.4966 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7705    1.7066   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111   -0.1264   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6496   -0.9700   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -0.5313    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155   -1.6880    0.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0131   -2.2363    1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -2.5920    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -3.9508    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -4.4591    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9176   -3.5758    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -4.1233   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489   -5.4758   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -2.2235    0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307   -1.6906    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -1.3891   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693   -0.4350   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    0.3922   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    0.2503   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563   -0.7328   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -1.5638    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846   -2.4962    1.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2359    1.6713   -2.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    2.7814   -1.4206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1269    2.8143   -0.6831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    3.7296   -1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    3.1673    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    4.1827    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -2.7569   -0.7713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -2.8242   -1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917   -3.2149   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612   -2.4357   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    2.6551    4.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    4.2280    3.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    3.2646    4.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130    3.7485    2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    1.4571   -1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    3.9036   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9302    1.4394   -1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    2.5416   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1219    0.8581   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291   -0.5100   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -1.2323   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.6347    2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -3.2085    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -4.6738    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -5.5324    0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305   -6.0203    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136   -5.6082   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -5.8874   -0.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.5603    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -0.4243   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066    0.8830   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9746   -0.7985    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -2.6552    1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    1.8266   -3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2654    1.9572   -2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    3.6755   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0334    3.2317   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819    4.6635   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7021    3.9046   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979    3.6571    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    2.3456    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    4.4279    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    5.0003    0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -3.8996   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -2.1708   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -2.5218   -2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -3.0216   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0850   -4.3154   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -2.8177    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -2.5896   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 36  1  0
 36 31  1  0
 31 30  2  0
 30 29  1  0
 29 34  2  0
 34 35  1  0
 34 33  1  0
 33 32  2  0
 29 27  1  0
 27 28  2  0
 28 21  1  0
 21 20  1  0
 20 19  1  0
 19 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 17  1  0
 17 18  2  0
 18 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5 41  1  0
 41 40  1  0
 40 38  1  0
 38 39  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
  6 37  1  0
 38 37  1  0
 32 31  1  0
 24 27  1  0
 18 19  1  0
  3  8  1  0
 16 17  1  0
 37 71  1  6
 36 69  1  0
 36 70  1  0
 30 65  1  0
 35 68  1  0
 33 67  1  0
 32 66  1  0
 28 64  1  0
 20 57  1  0
 20 58  1  0
 19 56  1  6
 43 79  1  0
 43 80  1  0
 43 81  1  0
 44 82  1  0
 44 83  1  0
 45 84  1  0
 45 85  1  0
  7 50  1  0
 41 77  1  0
 41 78  1  0
 40 75  1  0
 40 76  1  0
 39 72  1  0
 39 73  1  0
 39 74  1  0
  4 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 12 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 22 59  1  0
 23 60  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
M  END


  Mrv1652304292206372D          

 47 53  0  0  1  0            999 V2000
   10.6035    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8057    3.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5887    2.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1694    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9199    0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -0.7510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5975   -1.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3815    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    0.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -1.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2703    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035   -1.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044   -1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    2.4205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    1.8310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0392    1.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -0.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7908    2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0966    3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602    3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    4.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807    3.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2218    2.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC3=CC(=C(O)C=C3)C3=CC(C[C@]4([H])N(C)CCC5=C4C(OC4=CC1=C(CCN2C)C=C4OC)=C(O)C(OC)=C5)=CC=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-21-6-8-30(40)26(14-21)27-15-22(7-9-31(27)42-3)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1

> <INCHI_KEY>
MNNXIEANPHEHSB-WDYNHAJCSA-N

> <FORMULA>
C37H40N2O6

> <MOLECULAR_WEIGHT>
608.735

> <EXACT_MASS>
608.288637016

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.5654663030343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,14S)-9,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1^{3,7}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]pentatriaconta-3(35),4,6,8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaene-6,21-diol

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
5.763004147716453

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.859202059825767

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.378621978158927

> <JCHEM_PKA_STRONGEST_BASIC>
9.175457472135573

> <JCHEM_POLAR_SURFACE_AREA>
83.86000000000001

> <JCHEM_REFRACTIVITY>
176.50859999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,14S)-9,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1^{3,7}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]pentatriaconta-3(35),4,6,8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaene-6,21-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      19.793   6.399   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.304   6.007   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.899   4.521   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.983   3.427   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.578   1.941   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.089   1.549   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.651   0.186   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.657  -1.402   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      16.049  -2.891   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      14.171  -0.997   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.779   0.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.293   0.898   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.199  -0.187   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.714   0.219   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.192  -0.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.809  -1.663   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.498  -2.760   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.077  -2.081   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.279  -1.669   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.126  -0.649   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.540   0.834   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.463   1.935   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.971   1.552   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.557   0.069   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.634  -1.032   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.220  -2.515   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.728  -2.898   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.894   2.652   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.308   4.136   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.800   4.518   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.214   6.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.877   3.418   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      11.273   2.767   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      10.879   4.882   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.873   1.577   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.358   1.171   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      16.750  -0.318   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      18.236  -0.723   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004   2.643   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.410   4.129   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.906   5.197   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.114   6.723   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.539   7.306   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.896   7.666   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.471   7.083   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.263   5.557   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.481   4.614   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   37                                             
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   22   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   46                                                       
CONECT   35   11   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    8   38                                                  
CONECT   38   37                                                            
CONECT   39    6   40                                                       
CONECT   40   39    3   41                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   34   47                                                  
CONECT   47   46   41                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₀N₂O₆

Average Mass

608.7350 Da

Monoisotopic Mass

608.28864 Da

IUPAC Name

(1R,14S)-9,20,25-trimethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1^{3,7}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]pentatriaconta-3(35),4,6,8(34),9,11,18(33),19,21,24(32),25,27(31)-dodecaene-6,21-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC3=CC(=C(O)C=C3)C3=CC(C[C@]4([H])N(C)CCC5=C4C(OC4=CC1=C(CCN2C)C=C4OC)=C(O)C(OC)=C5)=CC=C3OC

InChI Identifier

InChI=1S/C37H40N2O6/c1-38-12-10-23-18-32(43-4)33-20-25(23)28(38)16-21-6-8-30(40)26(14-21)27-15-22(7-9-31(27)42-3)17-29-35-24(11-13-39(29)2)19-34(44-5)36(41)37(35)45-33/h6-9,14-15,18-20,28-29,40-41H,10-13,16-17H2,1-5H3/t28-,29+/m1/s1

InChI Key

MNNXIEANPHEHSB-WDYNHAJCSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylopia columbiana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Tetrahydroisoquinoline
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Alkyl aryl ether
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Amine
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	5.49	ALOGPS
logP	5.76	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	9.18	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.86 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	176.51 m³·mol⁻¹	ChemAxon
Polarizability	67.57 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00052472

Chemspider ID

8569373

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10393931

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Antioquine (NP0083648)

MOL for NP0083648 ((+)-Antioquine)

3D MOL for NP0083648 ((+)-Antioquine)

3D SDF for NP0083648 ((+)-Antioquine)

3D-SDF for NP0083648 ((+)-Antioquine)

PDB for NP0083648 ((+)-Antioquine)

3D PDB for NP0083648 ((+)-Antioquine)

SMILES for NP0083648 ((+)-Antioquine)

INCHI for NP0083648 ((+)-Antioquine)

Structure for NP0083648 ((+)-Antioquine)

3D Structure for NP0083648 ((+)-Antioquine)