NP-MRD: Showing NP-Card for Aglaia dasyclada Flavagline compound 1 (NP0025873)

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Record Information

Version

2.0

Created at

2021-06-19 17:53:05 UTC

Updated at

2021-06-29 23:51:04 UTC

NP-MRD ID

NP0025873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aglaia dasyclada Flavagline compound 1

Provided By

JEOL Database JEOL Logo

Description

Aglaia dasyclada Flavagline compound 1 is found in Aglaia dasyclada. Aglaia dasyclada Flavagline compound 1 was first documented in 2001 (Chaidir).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119533D          

110115  0  0  0  0            999 V2000
    1.9387    6.1550    4.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    5.5176    3.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    4.5553    3.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    4.1924    3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    3.1870    2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    2.5172    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    1.4210    0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3830    2.0622   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    1.4052   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    2.0002   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    1.4013   -2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.8613   -3.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    3.0995   -3.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.2148   -3.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -0.3840   -2.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -1.5320   -3.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -2.2010   -4.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.2116   -1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -0.3708   -1.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6396   -1.2955   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.7992   -0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0925    1.7380   -1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.2737   -2.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2397    2.1749   -2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    3.4924   -2.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5870    4.4807   -1.7264 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5225    5.8023   -2.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    3.5502   -4.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4426    4.6091   -4.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    2.2190   -4.7564 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3774    2.2607   -5.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    1.1325   -3.8414 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8993   -0.1555   -4.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -1.0180    0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8183   -1.9283    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -1.6643    0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -3.0754   -0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -4.0514   -0.9644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6081   -5.2471   -0.0163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1976   -4.9759    1.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7054   -4.7198    1.3799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0429   -3.4150    0.8695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048   -3.1479    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0586   -3.9758   -0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -1.7279   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839   -1.5651   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.7600    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    0.7120    0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8541    1.1977    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.1720    1.2716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6669   -0.1631    2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -0.2980    2.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -0.6202    4.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.8221    5.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -0.7049    4.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -0.3808    3.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    2.8997    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    3.9058    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    5.4318    5.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    6.8660    5.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    6.7207    4.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    4.6675    3.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    2.9261    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    2.9187   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    3.3378   -3.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    3.0227   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    3.9102   -3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -0.2168   -4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -2.5032   -4.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -3.1099   -4.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -1.5837   -5.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -1.2718   -2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    0.4181   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    0.3078   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    3.8316   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    4.4705   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    4.2250   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    6.3831   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    3.7434   -3.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    5.4141   -4.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    1.9909   -5.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    3.1384   -6.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    1.1846   -3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.0722   -5.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -1.6552    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -3.1763   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -4.4122   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -3.5621   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -6.0370   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -5.6529    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -5.8693    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -4.1539    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -4.7510    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -5.4945    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -2.6591    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -2.0687   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055   -0.5206   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5529   -2.0052   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -1.0466    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390    1.0053   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968    1.1976    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.5850    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.3505    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.1535    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -0.7115    4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -1.0709    6.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -0.8648    5.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -0.2992    3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    2.4323    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    4.1828    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 37  1  0  0  0  0
 19 18  1  0  0  0  0
 37 38  1  0  0  0  0
 52 53  2  0  0  0  0
 38 39  1  0  0  0  0
  9 18  2  0  0  0  0
 39 40  1  0  0  0  0
 53 54  1  0  0  0  0
 40 41  1  0  0  0  0
 19 34  1  0  0  0  0
 41 42  1  0  0  0  0
 54 55  2  0  0  0  0
 42 43  1  0  0  0  0
 18 15  1  0  0  0  0
 43 45  1  0  0  0  0
 55 56  1  0  0  0  0
 43 44  2  0  0  0  0
 56 51  2  0  0  0  0
 45 46  1  0  0  0  0
 50 51  1  0  0  0  0
 45 47  2  0  0  0  0
 50  7  1  0  0  0  0
 47 48  1  0  0  0  0
 15 14  2  0  0  0  0
 48 49  1  0  0  0  0
  6  5  2  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
 14 11  1  0  0  0  0
  4  3  2  0  0  0  0
  7  8  1  0  0  0  0
  3 58  1  0  0  0  0
 11 10  2  0  0  0  0
 58 57  2  0  0  0  0
 57  6  1  0  0  0  0
  7  6  1  1  0  0  0
 10  9  1  0  0  0  0
 19 21  1  0  0  0  0
 23 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 28 29  1  0  0  0  0
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 32 33  1  0  0  0  0
  7 21  1  0  0  0  0
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  9  8  1  0  0  0  0
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 23 22  1  0  0  0  0
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  5 63  1  0  0  0  0
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 20 72  1  0  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
    1.9387    6.1550    4.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    5.5176    3.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    4.5553    3.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    4.1924    3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    3.1870    2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    2.5172    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    1.4210    0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3830    2.0622   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    1.4052   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    2.0002   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    1.4013   -2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.8613   -3.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    3.0995   -3.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.2148   -3.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -0.3840   -2.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -1.5320   -3.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -2.2010   -4.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.2116   -1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -0.3708   -1.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6396   -1.2955   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.7992   -0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0925    1.7380   -1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.2737   -2.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2397    2.1749   -2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    3.4924   -2.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5870    4.4807   -1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    5.8023   -2.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    3.5502   -4.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4426    4.6091   -4.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    2.2190   -4.7564 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3774    2.2607   -5.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119533D          

110115  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0025873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C(\C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@]1([H])[C@@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(OC3=C(C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C3[H])[C@@]1(O[H])[C@@]2([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N2O14/c1-23(16-19-45)37(50)43-17-8-9-18-44-38(51)33-31(24-10-6-5-7-11-24)42(25-12-14-26(53-2)15-13-25)40(57-39-36(49)35(48)34(47)30(22-46)56-39)41(33,52)32-28(55-4)20-27(54-3)21-29(32)58-42/h5-7,10-16,20-21,30-31,33-36,39-40,45-49,52H,8-9,17-19,22H2,1-4H3,(H,43,50)(H,44,51)/b23-16+/t30-,31-,33+,34-,35+,36-,39+,40-,41+,42+/m1/s1

> <INCHI_KEY>
AVAKDVULNKXCEJ-LSFFOLGXSA-N

> <FORMULA>
C42H52N2O14

> <MOLECULAR_WEIGHT>
808.878

> <EXACT_MASS>
808.341854362

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
82.96041565229315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-hydroxy-N-(4-{[(1R,9R,10S,11R,12R)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-12-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-11-yl]formamido}butyl)-2-methylbut-2-enamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
0.25091236933333116

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.478740039290983

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.921738456632971

> <JCHEM_PKA_STRONGEST_BASIC>
-0.179655618327052

> <JCHEM_POLAR_SURFACE_AREA>
234.95999999999998

> <JCHEM_REFRACTIVITY>
207.13469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-hydroxy-N-(4-{[(1R,9R,10S,11R,12R)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-12-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-11-yl]formamido}butyl)-2-methylbut-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
    1.9387    6.1550    4.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    5.5176    3.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    4.5553    3.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    4.1924    3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001    3.1870    2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713    2.5172    1.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    1.4210    0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3830    2.0622   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    1.4052   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190    2.0002   -1.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209    1.4013   -2.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.8613   -3.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2709    3.0995   -3.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.2148   -3.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9623   -0.3840   -2.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -1.5320   -3.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -2.2010   -4.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.2116   -1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -0.3708   -1.0268 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6396   -1.2955   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011    0.7992   -0.5205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0925    1.7380   -1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325    1.2737   -2.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2397    2.1749   -2.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    3.4924   -2.8125 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5870    4.4807   -1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    5.8023   -2.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    3.5502   -4.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4426    4.6091   -4.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    2.2190   -4.7564 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3774    2.2607   -5.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    1.1325   -3.8414 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8993   -0.1555   -4.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872   -1.0180    0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8183   -1.9283    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297   -1.6643    0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345   -3.0754   -0.5691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -4.0514   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081   -5.2471   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -4.9759    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -4.7198    1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -3.4150    0.8695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048   -3.1479    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0586   -3.9758   -0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -1.7279   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839   -1.5651   -1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.7600    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1129    0.7120    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    1.1977    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.1720    1.2716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6669   -0.1631    2.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -0.2980    2.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -0.6202    4.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.8221    5.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794   -0.7049    4.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2539   -0.3808    3.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201    2.8997    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    3.9058    2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    5.4318    5.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517    6.8660    5.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    6.7207    4.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    4.6675    3.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    2.9261    2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    2.9187   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1254    3.3378   -3.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    3.0227   -2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    3.9102   -3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -0.2168   -4.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -2.5032   -4.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -3.1099   -4.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -1.5837   -5.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -1.2718   -2.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063    0.4181   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182    0.3078   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    3.8316   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    4.4705   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    4.2250   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    6.3831   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    3.7434   -3.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    5.4141   -4.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    1.9909   -5.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5786    3.1384   -6.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    1.1846   -3.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.0722   -5.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -1.6552    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -3.1763   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -4.4122   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -3.5621   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -6.0370   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5970   -5.6529    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -5.8693    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -4.1539    1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735   -4.7510    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -5.4945    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644   -2.6591    0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -2.0687   -2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055   -0.5206   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5529   -2.0052   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9772   -1.0466    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390    1.0053   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968    1.1976    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.5850    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.3505    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -0.1535    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -0.7115    4.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -1.0709    6.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -0.8648    5.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -0.2992    3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    2.4323    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271    4.1828    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 37  1  0
 19 18  1  0
 37 38  1  0
 52 53  2  0
 38 39  1  0
  9 18  2  0
 39 40  1  0
 53 54  1  0
 40 41  1  0
 19 34  1  0
 41 42  1  0
 54 55  2  0
 42 43  1  0
 18 15  1  0
 43 45  1  0
 55 56  1  0
 43 44  2  0
 56 51  2  0
 45 46  1  0
 50 51  1  0
 45 47  2  0
 50  7  1  0
 47 48  1  0
 15 14  2  0
 48 49  1  0
  6  5  2  0
  3  2  1  0
  2  1  1  0
  5  4  1  0
 14 11  1  0
  4  3  2  0
  7  8  1  0
  3 58  1  0
 11 10  2  0
 58 57  2  0
 57  6  1  0
  7  6  1  1
 10  9  1  0
 19 21  1  0
 23 32  1  0
 32 30  1  0
 30 28  1  0
 28 25  1  0
 25 24  1  0
 24 23  1  0
 28 29  1  0
 30 31  1  0
 32 33  1  0
  7 21  1  0
 26 27  1  0
 21 22  1  0
  9  8  1  0
 15 16  1  0
 34 35  1  0
 16 17  1  0
 34 50  1  0
 11 12  1  0
 35 36  2  0
 12 13  1  0
 51 52  1  0
 19 20  1  6
 25 26  1  0
 23 22  1  0
 34 85  1  1
 50103  1  1
 14 68  1  0
 10 64  1  0
 52104  1  0
 53105  1  0
 54106  1  0
 55107  1  0
 56108  1  0
  5 63  1  0
  4 62  1  0
 58110  1  0
 57109  1  0
 21 73  1  1
 37 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  0
 48101  1  0
 49102  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
 23 74  1  1
 28 79  1  1
 29 80  1  0
 30 81  1  6
 31 82  1  0
 32 83  1  1
 33 84  1  0
 26 76  1  0
 26 77  1  0
 25 75  1  6
 27 78  1  0
 17 69  1  0
 17 70  1  0
 17 71  1  0
 13 65  1  0
 13 66  1  0
 13 67  1  0
 20 72  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.939   6.155   4.888  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.779   5.518   3.934  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.201   4.555   3.153  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.858   4.192   3.155  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.400   3.187   2.295  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.271   2.517   1.414  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.720   1.421   0.505  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.383   2.062  -0.206  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.904   1.405  -1.291  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.019   2.000  -1.878  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.621   1.401  -2.978  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.728   1.861  -3.638  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.271   3.099  -3.193  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.087   0.215  -3.490  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.962  -0.384  -2.910  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.375  -1.532  -3.373  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.006  -2.201  -4.460  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.361   0.212  -1.788  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.823  -0.371  -1.027  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.640  -1.296  -1.742  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.701   0.799  -0.521  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.092   1.738  -1.535  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.132   1.274  -2.395  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.240   2.175  -2.289  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.029   3.492  -2.813  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.587   4.481  -1.726  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.523   5.802  -2.265  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.083   3.550  -4.024  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.443   4.609  -4.921  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.152   2.219  -4.756  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.377   2.261  -5.965  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.594   1.133  -3.841  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.899  -0.156  -4.405  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.387  -1.018   0.307  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.818  -1.928   0.138  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.930  -1.664   0.588  0.00  0.00           O+0
HETATM   37  N   UNK     0      -0.535  -3.075  -0.569  0.00  0.00           N+0
HETATM   38  C   UNK     0      -1.530  -4.051  -0.964  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.608  -5.247  -0.016  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.198  -4.976   1.374  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.705  -4.720   1.380  0.00  0.00           C+0
HETATM   42  N   UNK     0      -4.043  -3.415   0.870  0.00  0.00           N+0
HETATM   43  C   UNK     0      -5.205  -3.148   0.193  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.059  -3.976  -0.094  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.308  -1.728  -0.262  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.584  -1.565  -1.722  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.139  -0.760   0.660  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.113   0.712   0.438  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.854   1.198   0.885  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.138   0.172   1.272  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.667  -0.163   2.660  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.034  -0.298   2.945  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.466  -0.620   4.234  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.540  -0.822   5.254  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.179  -0.705   4.986  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.254  -0.381   3.699  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.620   2.900   1.423  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.075   3.906   2.282  0.00  0.00           C+0
HETATM   59  H   UNK     0       1.529   5.432   5.601  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.552   6.866   5.450  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.141   6.721   4.395  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.135   4.668   3.809  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.658   2.926   2.316  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.398   2.919  -1.442  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.125   3.338  -3.834  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.638   3.023  -2.164  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.542   3.910  -3.295  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.578  -0.217  -4.357  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.026  -2.503  -4.199  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.434  -3.110  -4.667  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.991  -1.584  -5.364  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.370  -1.272  -2.684  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.606   0.418  -0.030  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.518   0.308  -2.053  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.017   3.832  -3.151  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.298   4.471  -0.894  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.601   4.225  -1.330  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.271   6.383  -1.522  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.046   3.743  -3.719  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.498   5.414  -4.361  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.179   1.991  -5.069  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.579   3.138  -6.353  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.499   1.185  -3.838  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.679  -0.072  -5.355  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.204  -1.655   0.677  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.402  -3.176  -0.951  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.214  -4.412  -1.950  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.495  -3.562  -1.108  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.197  -6.037  -0.499  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.597  -5.653   0.118  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.015  -5.869   1.985  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.664  -4.154   1.863  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.074  -4.751   2.411  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.236  -5.495   0.816  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.364  -2.659   0.986  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.810  -2.069  -2.311  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.606  -0.521  -2.041  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.553  -2.005  -1.980  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.977  -1.047   1.699  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.239   1.005  -0.605  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.897   1.198   1.026  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.182   0.585   0.531  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.940   0.351   1.384  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.789  -0.154   2.178  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.529  -0.712   4.442  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.878  -1.071   6.256  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.547  -0.865   5.778  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.324  -0.299   3.515  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.350   2.432   0.767  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.127   4.183   2.275  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   58                                                  
CONECT    4    5    3   62                                                  
CONECT    5    6    4   63                                                  
CONECT    6    5   57    7                                                  
CONECT    7   50    8    6   21                                             
CONECT    8    7    9                                                       
CONECT    9   18   10    8                                                  
CONECT   10   11    9   64                                                  
CONECT   11   14   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   65   66   67                                             
CONECT   14   15   11   68                                                  
CONECT   15   18   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   69   70   71                                             
CONECT   18   19    9   15                                                  
CONECT   19   18   34   21   20                                             
CONECT   20   19   72                                                       
CONECT   21   19    7   22   73                                             
CONECT   22   21   23                                                       
CONECT   23   32   24   22   74                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   75                                             
CONECT   26   27   25   76   77                                             
CONECT   27   26   78                                                       
CONECT   28   30   25   29   79                                             
CONECT   29   28   80                                                       
CONECT   30   32   28   31   81                                             
CONECT   31   30   82                                                       
CONECT   32   23   30   33   83                                             
CONECT   33   32   84                                                       
CONECT   34   19   35   50   85                                             
CONECT   35   37   34   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38   86                                                  
CONECT   38   37   39   87   88                                             
CONECT   39   38   40   89   90                                             
CONECT   40   39   41   91   92                                             
CONECT   41   40   42   93   94                                             
CONECT   42   41   43   95                                                  
CONECT   43   42   45   44                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45   96   97   98                                             
CONECT   47   45   48   99                                                  
CONECT   48   47   49  100  101                                             
CONECT   49   48  102                                                       
CONECT   50   51    7   34  103                                             
CONECT   51   56   50   52                                                  
CONECT   52   53   51  104                                                  
CONECT   53   52   54  105                                                  
CONECT   54   53   55  106                                                  
CONECT   55   54   56  107                                                  
CONECT   56   55   51  108                                                  
CONECT   57   58    6  109                                                  
CONECT   58    3   57  110                                                  
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64   10                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   23                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
CONECT  103   50                                                            
CONECT  104   52                                                            
CONECT  105   53                                                            
CONECT  106   54                                                            
CONECT  107   55                                                            
CONECT  108   56                                                            
CONECT  109   57                                                            
CONECT  110   58                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  230    0
END

RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
    1.9387    6.1550    4.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    5.5176    3.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010    4.5553    3.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    4.1924    3.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₂N₂O₁₄

Average Mass

808.8780 Da

Monoisotopic Mass

808.34185 Da

IUPAC Name

(2E)-4-hydroxy-N-(4-{[(1R,9R,10S,11R,12R)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-12-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-trien-11-yl]formamido}butyl)-2-methylbut-2-enamide

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(\[H])=C(\C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@]1([H])[C@@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]2(OC3=C(C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C3[H])[C@@]1(O[H])[C@@]2([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H52N2O14/c1-23(16-19-45)37(50)43-17-8-9-18-44-38(51)33-31(24-10-6-5-7-11-24)42(25-12-14-26(53-2)15-13-25)40(57-39-36(49)35(48)34(47)30(22-46)56-39)41(33,52)32-28(55-4)20-27(54-3)21-29(32)58-42/h5-7,10-16,20-21,30-31,33-36,39-40,45-49,52H,8-9,17-19,22H2,1-4H3,(H,43,50)(H,44,51)/b23-16+/t30-,31-,33+,34-,35+,36-,39+,40-,41+,42+/m1/s1

InChI Key

AVAKDVULNKXCEJ-LSFFOLGXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Aglaia dasyclada	JEOL database	Chaidir, J. Nat. Prod. 64, 1216 (2001)

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	2.22	ALOGPS
logP	0.25	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.96 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	207.13 m³·mol⁻¹	ChemAxon
Polarizability	82.96 Å³	ChemAxon
Number of Rings	6	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

Chaidir (2001). Chaidir, J. Nat. Prod. 64, 1216 (2001). J. Nat. Prod..

Showing NP-Card for Aglaia dasyclada Flavagline compound 1 (NP0025873)

MOL for NP0025873 (Aglaia dasyclada Flavagline compound 1)

3D MOL for NP0025873 (Aglaia dasyclada Flavagline compound 1)

3D SDF for NP0025873 (Aglaia dasyclada Flavagline compound 1)

3D-SDF for NP0025873 (Aglaia dasyclada Flavagline compound 1)

PDB for NP0025873 (Aglaia dasyclada Flavagline compound 1)

3D PDB for NP0025873 (Aglaia dasyclada Flavagline compound 1)

SMILES for NP0025873 (Aglaia dasyclada Flavagline compound 1)

INCHI for NP0025873 (Aglaia dasyclada Flavagline compound 1)

Structure for NP0025873 (Aglaia dasyclada Flavagline compound 1)

3D Structure for NP0025873 (Aglaia dasyclada Flavagline compound 1)