NP-MRD: Showing NP-Card for alpha-Diohobanin (NP0054442)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 00:47:55 UTC

Updated at

2022-04-28 00:47:55 UTC

NP-MRD ID

NP0054442

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpha-Diohobanin

Description

alpha-Diohobanin is found in Oreopteris quelpaertensis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202472D          

 42 46  0  0  1  0            999 V2000
    1.9341   -1.3583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5175   -1.9417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9341   -2.5250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3508   -1.9417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5258   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -3.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -2.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -5.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -5.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.1167    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  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  0  0  0  0
  2 24  1  1  0  0  0
 24 25  2  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
  1 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
    4.0013    3.4683   -2.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    2.5238   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0394    2.7452   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    1.8531    1.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9909    1.3159    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    2.7340    2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425    0.6994    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167   -0.1566    1.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722    0.4009   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5278   -0.7372   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -0.7948   -2.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -1.7260    0.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0057   -1.2907    1.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0159   -2.3060    2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -2.9091    2.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543   -3.8553    3.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -4.2199    4.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -3.6401    3.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1472   -2.6998    2.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089   -1.6433    0.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6374   -0.6301   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -0.7838   -2.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    0.5719   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169    1.4576   -1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4168    1.1404   -2.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    2.7024   -1.0748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7536    2.6362   -1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    3.9283   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    2.9506    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    2.1310    1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    2.3913    2.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    0.9042    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978    0.1894    1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1071   -2.6484   -0.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1833   -3.2020   -1.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -3.4726   -2.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -4.0293   -3.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -4.3222   -4.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946   -4.0630   -3.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9564   -3.5097   -2.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    1.3718   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    1.1444   -2.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    4.2311   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    2.9210   -3.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    3.9233   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    3.6129    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509    2.0981    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7359    0.9955    2.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.4251    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    2.1913    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    3.6174    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    3.0993    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    0.2908    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562   -2.3096    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -0.2544    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -2.6636    2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -4.3027    4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -4.9637    5.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -3.9156    4.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -2.2811    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -2.2481    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    0.6141   -3.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    1.7931   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    2.4113   -2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2857    3.6030   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    3.7438   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    4.7004   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970    4.3535   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3043    3.8613    0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894    3.4226    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    2.2376    3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    1.6476    3.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -3.5388    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605   -3.2935   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -4.2478   -4.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834   -4.7629   -5.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -4.2920   -4.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9632   -3.3407   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  4  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 20  1  0
 20 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 41  1  0
 41 42  2  0
 41  2  1  0
 34 12  1  0
 40 35  1  0
 32 23  1  0
 19 14  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  5 47  1  0
  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  6 52  1  0
  8 53  1  0
 12 54  1  1
 13 55  1  1
 20 61  1  1
 34 73  1  1
 36 74  1  0
 37 75  1  0
 38 76  1  0
 39 77  1  0
 40 78  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
M  END


  Mrv1652304282202472D          

 42 46  0  0  1  0            999 V2000
    1.9341   -1.3583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5175   -1.9417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9341   -2.5250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3508   -1.9417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5258   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -3.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -4.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -2.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -3.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -5.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -5.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    1.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631   -1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.1167    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  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  0  0  0  0
  2 24  1  1  0  0  0
 24 25  2  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
  1 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054442

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(C)(C)C(O)=C(C(=O)[C@H]2[C@@H]([C@H]([C@H]2C2=CC=CC=C2)C(=O)C2=C(O)C(C)(C)C=C(C)C2=O)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O6/c1-19-17-35(3,4)33(41)27(29(19)37)31(39)25-23(21-13-9-7-10-14-21)26(24(25)22-15-11-8-12-16-22)32(40)28-30(38)20(2)18-36(5,6)34(28)42/h7-18,23-26,41-42H,1-6H3/t23-,24-,25-,26+

> <INCHI_KEY>
YPKDFJJQXDSHHV-RNMHASLLSA-N

> <FORMULA>
C36H36O6

> <MOLECULAR_WEIGHT>
564.678

> <EXACT_MASS>
564.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.12207269475215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4,4,6-trimethyl-2-[(1S,2R,3R,4r)-3-(2-hydroxy-3,3,5-trimethyl-6-oxocyclohexa-1,4-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
6.937060576666667

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.563105362550303

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8975026218672735

> <JCHEM_PKA_STRONGEST_BASIC>
-7.523361833211124

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
165.54860000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4,4,6-trimethyl-2-[(1S,2R,3R,4r)-3-(2-hydroxy-3,3,5-trimethyl-6-oxocyclohexa-1,4-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       3.610  -2.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.699  -3.624   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.610  -4.713   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.521  -3.624   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.981  -3.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.211  -4.958   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.329  -4.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.099  -3.624   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.329  -2.291   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.211  -2.291   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.610  -6.253   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.944  -7.023   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.277  -7.023   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.277  -8.563   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.943  -9.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.391  -8.563   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.391  -7.023   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.943  -6.253   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.943  -4.713   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.724  -6.253   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.666 -10.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.220 -10.693   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.610  -9.333   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.239  -3.624   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.009  -2.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.549  -2.291   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.319  -3.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.549  -4.958   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.009  -4.958   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.610  -0.996   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.277  -0.226   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.944  -0.226   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.944   1.314   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.278   2.084   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.611   1.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.611  -0.226   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.278  -0.996   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.278  -2.536   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.945  -0.996   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.555   3.444   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.001   3.444   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.610   2.084   0.000  0.00  0.00           O+0
CONECT    1    2    4   30                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    1    5                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   21   22                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   15                                                            
CONECT   22   15                                                            
CONECT   23   14                                                            
CONECT   24    2   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30    1   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34   42                                                  
CONECT   34   33   35   40   41                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   34                                                            
CONECT   41   34                                                            
CONECT   42   33                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆O₆

Average Mass

564.6780 Da

Monoisotopic Mass

564.25119 Da

IUPAC Name

3-hydroxy-4,4,6-trimethyl-2-[(1S,2R,3R,4r)-3-(2-hydroxy-3,3,5-trimethyl-6-oxocyclohexa-1,4-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]cyclohexa-2,5-dien-1-one

Traditional Name

3-hydroxy-4,4,6-trimethyl-2-[(1S,2R,3R,4r)-3-(2-hydroxy-3,3,5-trimethyl-6-oxocyclohexa-1,4-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]cyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

CC1=CC(C)(C)C(O)=C(C(=O)[C@H]2[C@@H]([C@H]([C@H]2C2=CC=CC=C2)C(=O)C2=C(O)C(C)(C)C=C(C)C2=O)C2=CC=CC=C2)C1=O

InChI Identifier

InChI=1S/C36H36O6/c1-19-17-35(3,4)33(41)27(29(19)37)31(39)25-23(21-13-9-7-10-14-21)26(24(25)22-15-11-8-12-16-22)32(40)28-30(38)20(2)18-36(5,6)34(28)42/h7-18,23-26,41-42H,1-6H3/t23-,24-,25-,26+

InChI Key

YPKDFJJQXDSHHV-RNMHASLLSA-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
Oreopteris quelpaertensis	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.72	ALOGPS
logP	6.94	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	165.55 m³·mol⁻¹	ChemAxon
Polarizability	62.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for alpha-Diohobanin (NP0054442)

MOL for NP0054442 (alpha-Diohobanin)

3D MOL for NP0054442 (alpha-Diohobanin)

3D SDF for NP0054442 (alpha-Diohobanin)

3D-SDF for NP0054442 (alpha-Diohobanin)

PDB for NP0054442 (alpha-Diohobanin)

3D PDB for NP0054442 (alpha-Diohobanin)

SMILES for NP0054442 (alpha-Diohobanin)

INCHI for NP0054442 (alpha-Diohobanin)

Structure for NP0054442 (alpha-Diohobanin)

3D Structure for NP0054442 (alpha-Diohobanin)