NP-MRD: Showing NP-Card for Eugeniaphenone (NP0085827)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 06:17:00 UTC

Updated at

2022-04-29 06:17:01 UTC

NP-MRD ID

NP0085827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eugeniaphenone

Description

Eugeniaphenone is found in Garcinia eugenifolia. Based on a literature review very few articles have been published on 3-(3,4-dihydroxybenzoyl)-1-{[2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-6,6-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]Nonane-2,4,9-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208172D          

 44 47  0  0  0  0            999 V2000
   -0.3133   -0.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    1.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   -1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -2.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -2.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   -0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  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
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
 34 43  2  0  0  0  0
 32 44  2  0  0  0  0
M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    5.6840   -2.3380    1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -1.2882    1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436   -0.2637    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -0.9663   -0.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9135   -0.0649    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -1.3266   -0.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8213   -1.3849   -0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -0.5640   -0.3553 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1206   -0.7663    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -1.5848    1.0304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4359   -1.9966    2.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216   -2.8050    2.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -2.5913    3.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -1.4692    4.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -3.5592    3.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -0.8419    0.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4172   -1.8134    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    0.2637    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -0.3319   -1.0255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6827   -0.6380   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.2222   -3.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.6151   -4.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0138    1.1426   -3.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    1.0650   -5.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    1.1250   -1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623    1.9139   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    1.5985   -1.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0002    3.0289   -1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    3.4688   -2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086    4.0553   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    5.3864   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    6.3807    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    6.0535    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    7.0621    2.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    4.7403    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870    4.3945    3.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    3.7422    0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    0.9060   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.5061    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -1.0432   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -1.9171   -1.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -1.9140   -0.8297 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1122   -1.5262   -2.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -3.3765   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -3.1635    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553   -2.4649    2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255    0.4938    2.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5985   -0.7553    2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750    0.1390    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   -0.4518   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    0.4360    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    0.5969   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   -1.8120    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -1.1751   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -2.4635   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812   -1.3016    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    0.1889    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -2.5179    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -1.1308    3.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -2.6074    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434   -3.6981    2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376   -1.8319    5.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -1.0619    4.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -0.6762    4.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6414   -3.0020    3.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887   -4.1702    4.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -4.1659    2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -2.8358   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369   -1.8847    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1450   -1.4366   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507    0.6812    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -0.1821    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    1.0820    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118   -0.0665   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -1.7164   -2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.6055   -3.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4681    1.7535   -4.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685    1.7247   -2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    0.2392   -3.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    0.3661   -6.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0116    1.1726   -5.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    2.0633   -5.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    1.1135   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    5.6922   -1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    7.4208   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    8.0174    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    5.0943    3.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    2.7445    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769   -1.5686   -2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -2.2758   -2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -0.4848   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2352   -3.8549   -1.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185   -3.8990   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002   -3.6147   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 15  1  0
 13 12  2  3
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  1
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  4 42  1  0
 42 43  1  6
 42 44  1  0
  8 38  1  0
 38 39  2  0
 38 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 27 25  1  0
 25 26  2  0
 25 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 40  1  0
 40 41  2  0
 19 16  1  0
 16 17  1  6
 16 18  1  0
 16 10  1  0
 40  8  1  0
 42  6  1  0
 37 30  1  0
 14 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 15 67  1  0
 12 61  1  0
 11 59  1  0
 11 60  1  0
 10 58  1  6
  9 56  1  0
  9 57  1  0
  7 54  1  0
  7 55  1  0
  6 53  1  1
  5 51  1  0
  5 52  1  0
  4 50  1  6
  3 47  1  0
  3 48  1  0
  3 49  1  0
  1 45  1  0
  1 46  1  0
 43 89  1  0
 43 90  1  0
 43 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
 27 83  1  6
 31 84  1  0
 32 85  1  0
 34 86  1  0
 36 87  1  0
 37 88  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 24 82  1  0
 17 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 18 73  1  0
M  END


  Mrv1652304292208172D          

 44 47  0  0  0  0            999 V2000
   -0.3133   -0.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -0.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0954    1.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   -1.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4717   -3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603   -2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -3.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -2.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3477   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7945    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022    2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    1.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    2.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3178    3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -2.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   -0.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831    1.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  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
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
 34 43  2  0  0  0  0
 32 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1CC2(CC3CC(C(C)=C)C3(C)C)C(=O)C(C(=O)C3=CC=C(O)C(O)=C3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O6/c1-21(2)11-13-25-19-37(20-26-18-27(23(5)6)35(26,7)8)32(42)30(31(41)24-12-14-28(39)29(40)17-24)33(43)38(34(37)44,36(25,9)10)16-15-22(3)4/h11-12,14-15,17,25-27,30,39-40H,5,13,16,18-20H2,1-4,6-10H3

> <INCHI_KEY>
CHDJIYIPDXPFEQ-UHFFFAOYSA-N

> <FORMULA>
C38H50O6

> <MOLECULAR_WEIGHT>
602.812

> <EXACT_MASS>
602.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.19342274423562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxybenzoyl)-1-{[2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-6,6-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
9.445596096333336

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.605124370510584

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9889108244336744

> <JCHEM_PKA_STRONGEST_BASIC>
-6.328124465689407

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
175.73029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxybenzoyl)-1-{[2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-6,6-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

> <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  O   UNK     0      -0.585  -1.400   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.504  -0.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.927  -0.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.424   1.112   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.178   2.017   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.927  -2.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.261  -3.210   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.748  -2.812   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.147  -4.299   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.480  -5.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.480  -6.609   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.814  -4.299   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.659  -4.698   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.700  -6.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.306  -5.433   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.350  -0.311   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.939   1.112   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.479   1.112   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.249  -0.222   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.479  -1.555   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.939  -1.555   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.249  -2.889   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.350   2.535   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.551   4.062   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.877   2.736   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.927   3.124   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.927   4.664   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.593   5.434   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.593   6.974   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.927   7.744   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.740   7.744   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.504   2.535   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.085   1.112   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.625   1.112   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.395  -0.222   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.625  -1.555   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.395  -2.889   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.935  -2.889   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.705  -4.223   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.705  -1.555   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.245  -1.555   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.935  -0.222   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.395   2.446   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.585   3.624   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4    6   16                                             
CONECT    4    3    5   26                                                  
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    3   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23    4   27   32                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33   44                                                  
CONECT   33   32    2   34                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
CONECT   43   34                                                            
CONECT   44   32                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₆

Average Mass

602.8120 Da

Monoisotopic Mass

602.36074 Da

IUPAC Name

3-(3,4-dihydroxybenzoyl)-1-{[2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-6,6-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

Traditional Name

3-(3,4-dihydroxybenzoyl)-1-{[2,2-dimethyl-3-(prop-1-en-2-yl)cyclobutyl]methyl}-6,6-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1CC2(CC3CC(C(C)=C)C3(C)C)C(=O)C(C(=O)C3=CC=C(O)C(O)=C3)C(=O)C(CC=C(C)C)(C2=O)C1(C)C

InChI Identifier

InChI=1S/C38H50O6/c1-21(2)11-13-25-19-37(20-26-18-27(23(5)6)35(26,7)8)32(42)30(31(41)24-12-14-28(39)29(40)17-24)33(43)38(34(37)44,36(25,9)10)16-15-22(3)4/h11-12,14-15,17,25-27,30,39-40H,5,13,16,18-20H2,1-4,6-10H3

InChI Key

CHDJIYIPDXPFEQ-UHFFFAOYSA-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
Garcinia eugenifolia	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	5.74	ALOGPS
logP	9.45	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	175.73 m³·mol⁻¹	ChemAxon
Polarizability	67.19 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00055847

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163184064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Eugeniaphenone (NP0085827)

MOL for NP0085827 (Eugeniaphenone)

3D MOL for NP0085827 (Eugeniaphenone)

3D SDF for NP0085827 (Eugeniaphenone)

3D-SDF for NP0085827 (Eugeniaphenone)

PDB for NP0085827 (Eugeniaphenone)

3D PDB for NP0085827 (Eugeniaphenone)

SMILES for NP0085827 (Eugeniaphenone)

INCHI for NP0085827 (Eugeniaphenone)

Structure for NP0085827 (Eugeniaphenone)

3D Structure for NP0085827 (Eugeniaphenone)