NP-MRD: Showing NP-Card for xyloccensin Q. xyloccensin R (NP0031399)

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Record Information

Version

2.0

Created at

2021-06-19 22:29:23 UTC

Updated at

2021-06-29 23:59:56 UTC

NP-MRD ID

NP0031399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

xyloccensin Q. xyloccensin R

Provided By

JEOL Database JEOL Logo

Description

xyloccensin Q. xyloccensin R is found in Xylocarpus granatum. xyloccensin Q. xyloccensin R was first documented in 2005 (Cui, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100293D          

 86 93  0  0  0  0            999 V2000
   -2.9001    2.2003    4.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    2.5596    2.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.6056    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.5364    2.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    2.0859    0.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2003    3.0776    0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.8862   -0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5579    0.3325   -0.7288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8213    0.4931    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.0227   -2.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2433    0.5646   -2.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9391    0.9808   -3.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.9880   -2.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0067   -1.4950   -3.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430   -1.1462   -1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9073   -1.9971   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -2.6482    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -3.4537    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -2.5949    0.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -1.6730   -2.3312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7185   -1.3527   -3.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.7776   -3.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0116   -0.8218   -4.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    0.5632   -2.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.3940   -1.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1453    0.9657   -0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0335    0.4483    1.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1079    1.0703    1.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    2.2513    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    2.7787    3.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    2.8155    2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -1.1042    1.1160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6034   -1.5701    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.8061    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1104   -3.7639    1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6020   -1.5977    2.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2409   -1.0081    3.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -0.0402    4.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    0.1841    5.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -0.5829    5.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -1.3188    4.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.1551   -1.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2819   -1.4783   -1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    1.1472   -1.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0604    2.6552   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    3.0207    4.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    2.0570    4.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    1.2974    4.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7693    2.1060   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0253    0.8865   -3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -1.0053   -4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -1.5331   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -4.3436    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -3.7653    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -2.8437    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -2.7627   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.3793   -3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1403    2.0597   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    0.7455   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.7527    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    3.1466    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    1.9944    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    3.6002    3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -2.6592    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -1.1410    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -1.2745   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -3.6575   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4461    3.1776   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    2.7850   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    3.2054   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0  0  0  0
 15 16  1  0  0  0  0
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M  END

     RDKit          3D

 86 93  0  0  0  0  0  0  0  0999 V2000
   -2.9001    2.2003    4.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    2.5596    2.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.6056    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.5364    2.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    2.0859    0.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2003    3.0776    0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.8862   -0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5579    0.3325   -0.7288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8213    0.4931    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.0227   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1818   -3.7653    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -2.8437    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -2.7627   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.3793   -3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -0.2670   -5.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.8535   -4.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    2.0597   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    0.7455   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.7527    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    3.1466    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    1.9944    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    3.6002    3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -2.6592    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -1.1410    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -1.2745   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -3.6575   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -1.3442    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    0.4312    4.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.8180    6.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -2.0114    4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    3.1776   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    2.7850   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    3.2054   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0
 15 16  1  0
 27 26  1  0
 36 37  2  0
 32 34  1  0
 32 33  1  6
 20 45  1  0
 27 28  1  0
 47 11  1  0
 39 40  1  0
 11 13  1  0
 25 45  1  0
 47  7  1  0
 13 15  1  0
 40 44  2  0
 43 42  1  0
 42 41  2  0
 41 40  1  0
 43 44  1  0
 25 24  1  6
  7  8  1  0
 45 46  1  0
 25 26  1  0
 20 21  1  0
  8 15  1  0
 11 12  1  6
 45 34  1  1
 24 22  1  0
 46 22  1  0
 21 22  1  0
  7  5  1  0
 22 23  1  6
 32 27  1  0
 13 14  1  6
  5  3  1  0
 16 17  1  0
 32 39  1  0
 17 18  1  0
  3  2  1  0
 17 19  2  0
 25 47  1  0
 34 35  2  0
 47 48  1  6
  2  1  1  0
 28 29  1  0
 35 36  1  0
 29 30  1  0
  3  4  2  0
 29 31  2  0
 20 13  1  0
 36 38  1  0
  8  9  1  1
  5  6  1  0
  8 10  1  0
 11 10  1  0
 20 66  1  1
 27 72  1  1
 26 70  1  0
 26 71  1  0
 35 79  1  0
 39 80  1  6
  7 54  1  1
 15 62  1  6
  5 52  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
  6 53  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 44 83  1  0
 42 82  1  0
 41 81  1  0
 12 60  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 14 61  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 48 84  1  0
 48 85  1  0
 48 86  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
M  END


  Mrv1652306202100293D          

 86 93  0  0  0  0            999 V2000
   -2.9001    2.2003    4.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    2.5596    2.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.6056    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.5364    2.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    2.0859    0.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2003    3.0776    0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.8862   -0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5579    0.3325   -0.7288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8213    0.4931    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.0227   -2.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2433    0.5646   -2.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9391    0.9808   -3.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.9880   -2.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0067   -1.4950   -3.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430   -1.1462   -1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9073   -1.9971   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -2.6482    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -3.4537    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -2.5949    0.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -1.6730   -2.3312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7185   -1.3527   -3.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.7776   -3.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0116   -0.8218   -4.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    0.5632   -2.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.3940   -1.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1453    0.9657   -0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0335    0.4483    1.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1079    1.0703    1.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    2.2513    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    2.7787    3.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    2.8155    2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -1.1042    1.1160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6034   -1.5701    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.8061    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -3.0490    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -3.7639    1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -4.9579    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -3.0372    2.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -1.5977    2.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2409   -1.0081    3.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -0.0402    4.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    0.1841    5.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -0.5829    5.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -1.3188    4.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.1551   -1.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2819   -1.4783   -1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    1.1472   -1.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0604    2.6552   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    3.0207    4.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    2.0570    4.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    1.2974    4.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    2.5559    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    3.7225    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577    0.0694    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    0.0225   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    1.5415    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151    0.0306    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    2.1060   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    0.6362   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.8865   -3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -1.0053   -4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -1.5331   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -4.3436    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -3.7653    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -2.8437    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -2.7627   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.3793   -3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -0.2670   -5.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.8535   -4.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    2.0597   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    0.7455   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.7527    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    3.1466    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    1.9944    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    3.6002    3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -2.6592    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -1.1410    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -1.2745   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -3.6575   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -1.3442    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    0.4312    4.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.8180    6.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -2.0114    4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    3.1776   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    2.7850   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    3.2054   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0  0  0  0
 15 16  1  0  0  0  0
 27 26  1  0  0  0  0
 36 37  2  0  0  0  0
 32 34  1  0  0  0  0
 32 33  1  6  0  0  0
 20 45  1  0  0  0  0
 27 28  1  0  0  0  0
 47 11  1  0  0  0  0
 39 40  1  0  0  0  0
 11 13  1  0  0  0  0
 25 45  1  0  0  0  0
 47  7  1  0  0  0  0
 13 15  1  0  0  0  0
 40 44  2  0  0  0  0
 43 42  1  0  0  0  0
 42 41  2  0  0  0  0
 41 40  1  0  0  0  0
 43 44  1  0  0  0  0
 25 24  1  6  0  0  0
  7  8  1  0  0  0  0
 45 46  1  0  0  0  0
 25 26  1  0  0  0  0
 20 21  1  0  0  0  0
  8 15  1  0  0  0  0
 11 12  1  6  0  0  0
 45 34  1  1  0  0  0
 24 22  1  0  0  0  0
 46 22  1  0  0  0  0
 21 22  1  0  0  0  0
  7  5  1  0  0  0  0
 22 23  1  6  0  0  0
 32 27  1  0  0  0  0
 13 14  1  6  0  0  0
  5  3  1  0  0  0  0
 16 17  1  0  0  0  0
 32 39  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 17 19  2  0  0  0  0
 25 47  1  0  0  0  0
 34 35  2  0  0  0  0
 47 48  1  6  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
 35 36  1  0  0  0  0
 29 30  1  0  0  0  0
  3  4  2  0  0  0  0
 29 31  2  0  0  0  0
 20 13  1  0  0  0  0
 36 38  1  0  0  0  0
  8  9  1  1  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 20 66  1  1  0  0  0
 27 72  1  1  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 35 79  1  0  0  0  0
 39 80  1  6  0  0  0
  7 54  1  1  0  0  0
 15 62  1  6  0  0  0
  5 52  1  1  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  6 53  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 44 83  1  0  0  0  0
 42 82  1  0  0  0  0
 41 81  1  0  0  0  0
 12 60  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 14 61  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 18 65  1  0  0  0  0
 48 84  1  0  0  0  0
 48 85  1  0  0  0  0
 48 86  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 10 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)OC([H])([H])[H])[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]3(O[H])[C@](O[H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@]2([H])O[C@@]4(O[C@]22C5=C([H])C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2(O4)[C@]13C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O15/c1-14(34)43-18-11-31-28(5)21(20(37)23(38)41-7)26(3)13-30(28,39)32(40,24(26)44-15(2)35)25-33(31,48-29(6,46-25)47-31)17-10-19(36)45-22(27(17,18)4)16-8-9-42-12-16/h8-10,12,18,20-22,24-25,37,39-40H,11,13H2,1-7H3/t18-,20+,21-,22-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33+/m0/s1

> <INCHI_KEY>
FHIHDIOAAUFTAC-PKFMFLLXSA-N

> <FORMULA>
C33H38O15

> <MOLECULAR_WEIGHT>
674.652

> <EXACT_MASS>
674.221070524

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.97961183734749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-[(1S,3S,4S,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-3,22-bis(acetyloxy)-5-(furan-3-yl)-15,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-19-yl]-2-hydroxyacetate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.022713483000002532

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.489887314649646

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.656329794109961

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8626956732753737

> <JCHEM_POLAR_SURFACE_AREA>
206.72

> <JCHEM_REFRACTIVITY>
153.47739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(methyl [(1S,3S,4S,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-3,22-bis(acetyloxy)-5-(furan-3-yl)-15,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-19-yl](hydroxy)acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 93  0  0  0  0  0  0  0  0999 V2000
   -2.9001    2.2003    4.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    2.5596    2.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    1.6056    2.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.5364    2.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3436    2.0859    0.8632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2003    3.0776    0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.8862   -0.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5579    0.3325   -0.7288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8213    0.4931    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6395    1.0227   -2.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    0.5646   -2.5139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9391    0.9808   -3.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.9880   -2.3837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0067   -1.4950   -3.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430   -1.1462   -1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9073   -1.9971   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -2.6482    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -3.4537    1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009   -2.5949    0.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -1.6730   -2.3312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7185   -1.3527   -3.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.7776   -3.1525 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0116   -0.8218   -4.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    0.5632   -2.7379 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    0.3940   -1.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1453    0.9657   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    0.4483    1.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1079    1.0703    1.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    2.2513    2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    2.7787    3.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    2.8155    2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -1.1042    1.1160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6034   -1.5701    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.8061    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -3.0490    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104   -3.7639    1.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688   -4.9579    1.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -3.0372    2.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -1.5977    2.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2409   -1.0081    3.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -0.0402    4.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    0.1841    5.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -0.5829    5.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -1.3188    4.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -1.1551   -1.2818 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2819   -1.4783   -1.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    1.1472   -1.3966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0604    2.6552   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    3.0207    4.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    2.0570    4.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    1.2974    4.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    2.5559    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    3.7225    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577    0.0694    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    0.0225   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    1.5415    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151    0.0306    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    2.1060   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4326    0.6362   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.8865   -3.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098   -1.0053   -4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -1.5331   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -4.3436    1.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -3.7653    2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -2.8437    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -2.7627   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.3793   -3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -0.2670   -5.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2224   -1.8535   -4.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    2.0597   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    0.7455   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.7527    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7572    3.1466    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    1.9944    3.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    3.6002    3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -2.6592    0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -1.1410    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9809   -1.2745   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -3.6575   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -1.3442    2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    0.4312    4.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.8180    6.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2528   -2.0114    4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    3.1776   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    2.7850   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    3.2054   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0
 15 16  1  0
 27 26  1  0
 36 37  2  0
 32 34  1  0
 32 33  1  6
 20 45  1  0
 27 28  1  0
 47 11  1  0
 39 40  1  0
 11 13  1  0
 25 45  1  0
 47  7  1  0
 13 15  1  0
 40 44  2  0
 43 42  1  0
 42 41  2  0
 41 40  1  0
 43 44  1  0
 25 24  1  6
  7  8  1  0
 45 46  1  0
 25 26  1  0
 20 21  1  0
  8 15  1  0
 11 12  1  6
 45 34  1  1
 24 22  1  0
 46 22  1  0
 21 22  1  0
  7  5  1  0
 22 23  1  6
 32 27  1  0
 13 14  1  6
  5  3  1  0
 16 17  1  0
 32 39  1  0
 17 18  1  0
  3  2  1  0
 17 19  2  0
 25 47  1  0
 34 35  2  0
 47 48  1  6
  2  1  1  0
 28 29  1  0
 35 36  1  0
 29 30  1  0
  3  4  2  0
 29 31  2  0
 20 13  1  0
 36 38  1  0
  8  9  1  1
  5  6  1  0
  8 10  1  0
 11 10  1  0
 20 66  1  1
 27 72  1  1
 26 70  1  0
 26 71  1  0
 35 79  1  0
 39 80  1  6
  7 54  1  1
 15 62  1  6
  5 52  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
  6 53  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
 44 83  1  0
 42 82  1  0
 41 81  1  0
 12 60  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 14 61  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 48 84  1  0
 48 85  1  0
 48 86  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.900   2.200   4.220  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.487   2.560   2.901  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.739   1.606   2.274  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.397   0.536   2.766  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.344   2.086   0.863  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.200   3.078   0.322  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.207   0.886  -0.113  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.558   0.333  -0.729  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.821   0.493   0.105  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.640   1.023  -2.089  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.243   0.565  -2.514  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.939   0.981  -3.830  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.341  -0.988  -2.384  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.007  -1.495  -3.566  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.343  -1.146  -1.201  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.907  -1.997  -0.138  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.910  -2.648   0.532  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.360  -3.454   1.667  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.101  -2.595   0.261  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.032  -1.673  -2.331  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.719  -1.353  -3.593  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.943  -0.778  -3.152  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.012  -0.822  -4.213  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.651   0.563  -2.738  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.088   0.394  -1.390  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.145   0.966  -0.424  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.034   0.448   1.014  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.108   1.070   1.757  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.825   2.251   2.372  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.043   2.779   3.066  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.740   2.816   2.343  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.139  -1.104   1.116  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.603  -1.570   0.892  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.244  -1.806   0.069  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.802  -3.049   0.345  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.110  -3.764   1.599  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.869  -4.958   1.706  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.668  -3.037   2.589  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.602  -1.598   2.506  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.241  -1.008   3.731  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.669  -0.040   4.611  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.591   0.184   5.605  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.692  -0.583   5.407  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.465  -1.319   4.290  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.042  -1.155  -1.282  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.282  -1.478  -1.973  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.306   1.147  -1.397  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.060   2.655  -1.710  0.00  0.00           C+0
HETATM   49  H   UNK     0      -3.501   3.021   4.622  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.029   2.057   4.867  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.518   1.297   4.195  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.368   2.556   1.006  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.366   3.723   1.037  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.758   0.069   0.456  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.678   0.023  -0.392  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.094   1.542   0.250  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.715   0.031   1.090  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.769   2.106  -2.042  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.433   0.636  -2.741  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.025   0.887  -3.958  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.610  -1.005  -4.317  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.283  -1.533  -1.620  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.861  -4.344   1.278  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.182  -3.765   2.318  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.677  -2.844   2.262  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.070  -2.763  -2.340  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.943  -0.379  -3.846  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.701  -0.267  -5.104  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.222  -1.853  -4.512  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.140   2.060  -0.427  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.154   0.746  -0.803  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.077   0.753   1.442  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.757   3.147   2.326  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.497   1.994   3.677  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.755   3.600   3.728  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.705  -2.659   0.955  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.289  -1.141   1.628  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.981  -1.274  -0.092  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.255  -3.658  -0.367  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.533  -1.344   2.576  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.698   0.431   4.531  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.613   0.818   6.480  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.253  -2.011   4.024  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.446   3.178  -0.895  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.563   2.785  -2.602  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.984   3.205  -1.907  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6   52                                             
CONECT    6    5   53                                                       
CONECT    7   47    8    5   54                                             
CONECT    8    7   15    9   10                                             
CONECT    9    8   55   56   57                                             
CONECT   10    8   11   58   59                                             
CONECT   11   47   13   12   10                                             
CONECT   12   11   60                                                       
CONECT   13   11   15   14   20                                             
CONECT   14   13   61                                                       
CONECT   15   16   13    8   62                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   63   64   65                                             
CONECT   19   17                                                            
CONECT   20   45   21   13   66                                             
CONECT   21   20   22                                                       
CONECT   22   24   46   21   23                                             
CONECT   23   22   67   68   69                                             
CONECT   24   25   22                                                       
CONECT   25   45   24   26   47                                             
CONECT   26   27   25   70   71                                             
CONECT   27   26   28   32   72                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   73   74   75                                             
CONECT   31   29                                                            
CONECT   32   34   33   27   39                                             
CONECT   33   32   76   77   78                                             
CONECT   34   32   45   35                                                  
CONECT   35   34   36   79                                                  
CONECT   36   37   35   38                                                  
CONECT   37   36                                                            
CONECT   38   39   36                                                       
CONECT   39   38   40   32   80                                             
CONECT   40   39   44   41                                                  
CONECT   41   42   40   81                                                  
CONECT   42   43   41   82                                                  
CONECT   43   42   44                                                       
CONECT   44   40   43   83                                                  
CONECT   45   20   25   46   34                                             
CONECT   46   45   22                                                       
CONECT   47   11    7   25   48                                             
CONECT   48   47   84   85   86                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   20                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   39                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   44                                                            
CONECT   84   48                                                            
CONECT   85   48                                                            
CONECT   86   48                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  186    0
END

RDKit          3D

86 93  0  0  0  0  0  0  0  0999 V2000
   -2.9001    2.2003    4.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    2.5596    2.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₁₅

Average Mass

674.6520 Da

Monoisotopic Mass

674.22107 Da

IUPAC Name

methyl (2R)-2-[(1S,3S,4S,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-3,22-bis(acetyloxy)-5-(furan-3-yl)-15,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-19-yl]-2-hydroxyacetate

Traditional Name

(R)-(methyl [(1S,3S,4S,5R,10R,12S,14R,15S,16R,18R,19S,20R,22S)-3,22-bis(acetyloxy)-5-(furan-3-yl)-15,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-19-yl](hydroxy)acetate)

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(=O)OC([H])([H])[H])[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]3(O[H])[C@](O[H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@]2([H])O[C@@]4(O[C@]22C5=C([H])C(=O)O[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2(O4)[C@]13C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H38O15/c1-14(34)43-18-11-31-28(5)21(20(37)23(38)41-7)26(3)13-30(28,39)32(40,24(26)44-15(2)35)25-33(31,48-29(6,46-25)47-31)17-10-19(36)45-22(27(17,18)4)16-8-9-42-12-16/h8-10,12,18,20-22,24-25,37,39-40H,11,13H2,1-7H3/t18-,20+,21-,22-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33+/m0/s1

InChI Key

FHIHDIOAAUFTAC-PKFMFLLXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylocarpus granatum	JEOL database	Cui, J., et al, Phytochemistry 66, 2334 (2005)

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	1.35	ALOGPS
logP	0.023	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.66	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	206.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153.48 m³·mol⁻¹	ChemAxon
Polarizability	63.98 Å³	ChemAxon
Number of Rings	8	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

Cui, J., et al. (2005). Cui, J., et al, Phytochemistry 66, 2334 (2005) . Phytochem..

Showing NP-Card for xyloccensin Q. xyloccensin R (NP0031399)

MOL for NP0031399 (xyloccensin Q. xyloccensin R)

3D MOL for NP0031399 (xyloccensin Q. xyloccensin R)

3D SDF for NP0031399 (xyloccensin Q. xyloccensin R)

3D-SDF for NP0031399 (xyloccensin Q. xyloccensin R)

PDB for NP0031399 (xyloccensin Q. xyloccensin R)

3D PDB for NP0031399 (xyloccensin Q. xyloccensin R)

SMILES for NP0031399 (xyloccensin Q. xyloccensin R)

INCHI for NP0031399 (xyloccensin Q. xyloccensin R)

Structure for NP0031399 (xyloccensin Q. xyloccensin R)

3D Structure for NP0031399 (xyloccensin Q. xyloccensin R)