NP-MRD: Showing NP-Card for (-)-Coccinone E (NP0081792)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 02:52:24 UTC

Updated at

2022-04-29 02:52:24 UTC

NP-MRD ID

NP0081792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Coccinone E

Description

Coccinone E belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. (-)-Coccinone E is found in Moronobea coccinea . Based on a literature review very few articles have been published on Coccinone E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204522D          

 46 49  0  0  1  0            999 V2000
    1.1304    0.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5704   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.9690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7203   -1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8137    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    1.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    1.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    3.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    4.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    4.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.0420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8753   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -2.3821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1357   -3.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -3.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -3.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -2.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    2.0082    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
  5 31  1  6  0  0  0
  1 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  6  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  1 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
    5.3507   -4.9841   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638   -4.4655   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -5.4218   -1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -3.1720   -1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -2.6207   -1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347   -1.7638   -2.3299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5887   -1.2982   -2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -0.3489   -1.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2037   -1.1281    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -0.9985    0.0837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4371   -2.2083    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -2.8560    1.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9536   -3.2518    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264   -4.2015    1.6415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4472   -5.0372    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -3.8678    1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -4.8533    2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818    0.3380    0.6277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8619    0.4902    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.5229    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    1.3575   -0.1030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8778    2.6305   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    3.4814    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    4.0545    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1284    4.9031    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5342    3.8827   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    1.6852    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    2.0777    1.8393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    1.5713    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    2.5438    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    2.2292   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    3.8452    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    4.5685    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    5.7822    1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    6.3432    2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    7.5649    2.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    5.6685    1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    6.2541    2.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    4.4629    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    0.4711   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7902    0.1414   -1.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -0.5602   -2.5002 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2110    0.3188   -3.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.7454   -2.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192    0.6846   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    1.0069   -2.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221   -4.3427   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977   -5.0583   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166   -6.0006   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -5.1898   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -5.3991   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933   -6.4795   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5517   -2.4970   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -3.4778   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -2.0386   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -2.4396   -3.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -0.8560   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -2.2353   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531   -2.2409   -0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -0.7372    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -0.8819   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -2.1509    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -3.0030   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -2.3935    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975   -3.3512    3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188   -6.1133    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -4.8810    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422   -4.8667   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830   -4.6683    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140   -3.7769    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013   -2.9323    1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580   -5.6605    2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    0.1188    2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    1.5466    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6154   -0.0704    2.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0147    1.3227    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    0.5563   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549   -0.4084    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    3.2582   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    2.5242   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    3.7035    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    4.8584    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1221    4.5189    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994    5.9576    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0788    4.5123   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    2.8267   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5552    4.2773   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    4.2218    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584    6.2904    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    8.0740    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    7.1290    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014    3.9535    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.8956   -4.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.0588   -3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -0.3328   -4.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -1.7508   -3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -0.4145   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -0.0530   -3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  1
 10 18  1  0
 18 19  1  1
 18 20  1  0
 18 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  2  0
 29 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 42 44  1  0
 21 45  1  0
 45 46  2  0
 42  6  1  0
 40  8  1  0
 45  8  1  0
 39 32  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  6
  7 57  1  0
  7 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  6
 11 62  1  0
 11 63  1  0
 12 64  1  1
 13 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 20 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  0
 25 82  1  0
 25 83  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 26 87  1  0
 33 88  1  0
 34 89  1  0
 36 90  1  0
 38 91  1  0
 39 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
M  END


  Mrv1652304292204522D          

 46 49  0  0  1  0            999 V2000
    1.1304    0.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5704   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -0.9690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7203   -1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.4114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8137    0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718    1.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    1.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    3.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2263    4.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    4.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.0420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8753   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537   -1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4202   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496   -2.3821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1357   -3.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -2.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811   -3.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -3.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -2.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    2.0082    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
  5 31  1  6  0  0  0
  1 31  1  0  0  0  0
 31 32  2  0  0  0  0
  3 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  6  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  1 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0081792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@H]1C[C@@]23C[C@@H](C[C@H](O)C(C)(C)O)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)C4=CC=C(O)C(O)=C4)=C2OC1(C)C)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O8/c1-21(2)11-13-24-19-37-20-25(18-28(41)35(7,8)45)34(5,6)38(33(37)44,16-15-22(3)4)31(43)29(32(37)46-36(24,9)10)30(42)23-12-14-26(39)27(40)17-23/h11-12,14-15,17,24-25,28,39-41,45H,13,16,18-20H2,1-10H3/t24-,25+,28-,37+,38-/m0/s1

> <INCHI_KEY>
LSEYPIXFPUCVGX-MPBJXSSYSA-N

> <FORMULA>
C38H52O8

> <MOLECULAR_WEIGHT>
636.826

> <EXACT_MASS>
636.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.32882115129556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,9R,11S)-11-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9-bis(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
6.586153933666666

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.79069800222114

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.470857210080097

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0892519071708584

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
181.4031000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,9R,11S)-11-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9-bis(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

> <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       2.110   0.921   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.065  -0.325   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.608  -1.809   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.211  -2.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.360  -0.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.252   0.645   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.633   2.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.040   2.225   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.374   3.614   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.524   3.389   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.057   3.245   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.882   4.788   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.349   4.932   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.707   6.332   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.598   7.588   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.131   7.444   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.773   6.044   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.022   8.700   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.956   8.988   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.827   0.730   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.643  -0.569   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.928  -1.945   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.367  -2.008   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.754  -3.245   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.292  -3.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.118  -4.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.656  -4.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.405  -5.845   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.973   0.208   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.032  -1.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.248   0.074   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.173   1.306   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.649  -3.013   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.213  -4.447   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.253  -5.651   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.951  -4.692   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.458  -6.611   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.706  -6.856   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.735  -4.675   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.149   0.623   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.399  -0.802   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.892   1.863   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.100   3.389   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.118   4.332   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.089   5.858   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.543   3.749   0.000  0.00  0.00           C+0
CONECT    1    2    8   31   42                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23   31                                             
CONECT    6    5    7   20                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    1    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20    6   21                                                       
CONECT   21   20   22   29   30                                             
CONECT   22   21   23   24                                                  
CONECT   23   22    5                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   21                                                            
CONECT   30   21                                                            
CONECT   31    5    1   32                                                  
CONECT   32   31                                                            
CONECT   33    3   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   34                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    1   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₂O₈

Average Mass

636.8260 Da

Monoisotopic Mass

636.36622 Da

IUPAC Name

(1S,3S,9R,11S)-11-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9-bis(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

Traditional Name

(1S,3S,9R,11S)-11-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9-bis(3-methylbut-2-en-1-yl)-5-oxatricyclo[7.3.1.0^{1,6}]tridec-6-ene-8,13-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@H]1C[C@@]23C[C@@H](C[C@H](O)C(C)(C)O)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)C4=CC=C(O)C(O)=C4)=C2OC1(C)C)C3=O

InChI Identifier

InChI=1S/C38H52O8/c1-21(2)11-13-24-19-37-20-25(18-28(41)35(7,8)45)34(5,6)38(33(37)44,16-15-22(3)4)31(43)29(32(37)46-36(24,9)10)30(42)23-12-14-26(39)27(40)17-23/h11-12,14-15,17,24-25,28,39-41,45H,13,16,18-20H2,1-10H3/t24-,25+,28-,37+,38-/m0/s1

InChI Key

LSEYPIXFPUCVGX-MPBJXSSYSA-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
Moronobea coccinea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzoyl
Catechol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Vinylogous ester
Tertiary alcohol
1,2-diol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
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	5.13	ALOGPS
logP	6.59	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	7.47	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	181.4 m³·mol⁻¹	ChemAxon
Polarizability	70.33 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

C00048357

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

102283883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Coccinone E (NP0081792)

MOL for NP0081792 ((-)-Coccinone E)

3D MOL for NP0081792 ((-)-Coccinone E)

3D SDF for NP0081792 ((-)-Coccinone E)

3D-SDF for NP0081792 ((-)-Coccinone E)

PDB for NP0081792 ((-)-Coccinone E)

3D PDB for NP0081792 ((-)-Coccinone E)

SMILES for NP0081792 ((-)-Coccinone E)

INCHI for NP0081792 ((-)-Coccinone E)

Structure for NP0081792 ((-)-Coccinone E)

3D Structure for NP0081792 ((-)-Coccinone E)