NP-MRD: Showing NP-Card for Cycloaspeptide F (NP0008562)

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Record Information

Version

2.0

Created at

2020-12-09 06:07:17 UTC

Updated at

2021-07-15 17:00:47 UTC

NP-MRD ID

NP0008562

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cycloaspeptide F

Provided By

NPAtlas

Description

Cycloaspeptide F is found in Isaria farinosa and Isaria. Based on a literature review very few articles have been published on (3S,6S,9S,12S)-9-benzyl-2,8,14-trihydroxy-4,10,12-trimethyl-6-(2-methylpropyl)-3-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]-3,4,5,6,9,10,11,12-octahydro-1,4,7,10,13-benzopentazacyclohexadecine-5,11-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119563D          

111115  0  0  0  0            999 V2000
   -4.9223   -4.9795    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -4.4442    0.6913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2322   -4.5111   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -3.0571    1.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9854   -2.3982   -0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7387   -2.2538   -1.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -1.1562   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998   -1.1084   -2.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -0.0277   -0.8315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4694   -0.3116   -0.5005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0722    0.7386    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7581    1.8221   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3012    2.7904    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1428    2.6536    2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4579    1.5725    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281    0.6269    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    1.2394   -1.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010    1.2735   -2.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043    2.4409   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615    3.5105   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    2.5880   -0.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2356    3.2348   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    1.3749   -0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    1.1311    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    0.5026    2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    1.5330    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    2.3194    2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.7788    2.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    2.4971    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    1.7220    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358    1.2270    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.3849   -0.8376 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.9189   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -1.1812   -1.6940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -1.9716    0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7360   -2.6165   -0.4150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8604   -1.7363   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -1.4550    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -0.6244    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -0.0734   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    0.7335   -1.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1683    1.1876   -0.6309 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2648    2.5645   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2865    3.0323    0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2152    3.9265   -0.6850 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5452    5.0304   -1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744    2.0243    0.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5673    1.6457    2.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4702    0.8020    0.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7878    0.9019   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    0.6433   -1.1357 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4016   -0.7249   -1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -0.3607   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -1.1753   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -3.1025    0.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -4.2716    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -3.2369   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -4.1931   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316   -4.5551    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -4.5884    2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -6.0726    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -5.1197    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566   -4.9961   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1057   -5.1614   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618   -3.5408   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   -2.4940    1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -3.0424    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797   -1.4080    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -3.0751   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5188    0.0016    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143   -1.2506    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722   -0.5083   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888    1.9323   -1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8390    3.6340    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5630    3.4038    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3189    1.4437    3.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3798   -0.2377    2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193    2.3176   -2.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3899    0.5269   -2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8753    1.0977   -3.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    3.4056    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    3.8543   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527    2.4815   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    3.8980   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.5643   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    2.5597    3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    3.3876    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    2.8720    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    1.5021   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    0.8223   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -1.6183    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -3.1316   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -3.4390    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -1.8421    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -0.4294    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    0.8330    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8782    3.7242    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9693    4.3160    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7629    3.3561   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7398    4.7681   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1188    2.5675    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1856    1.7467    2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449   -0.0918    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301    0.0352   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    1.2252   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1105   -1.1453   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    0.0765   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -1.3578   -2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -4.8726    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -4.9759    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.9635    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 16 11  1  0  0  0  0
 31 26  1  0  0  0  0
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  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  2 62  1  6  0  0  0
  3 63  1  0  0  0  0
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  9 70  1  1  0  0  0
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 56110  1  0  0  0  0
 56111  1  0  0  0  0
M  END

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
   -4.9223   -4.9795    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1889   -4.4442    0.6913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2322   -4.5111   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -3.0571    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -2.3982   -0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7387   -2.2538   -1.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -1.1562   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998   -1.1084   -2.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -0.0277   -0.8315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4694   -0.3116   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722    0.7386    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7581    1.8221   -0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3012    2.7904    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1428    2.6536    2.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4579    1.5725    2.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9281    0.6269    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549    1.2394   -1.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6010    1.2735   -2.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043    2.4409   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615    3.5105   -1.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    2.5880   -0.5432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2356    3.2348   -1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    1.3749   -0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5897    1.1311    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    0.5026    2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    1.5330    1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016    2.3194    2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.7788    2.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119563D          

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 56111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008562

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C([H])=C(C([H])=C2[H])C([H])([H])[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C3=C([H])C([H])=C([H])C([H])=C3N([H])C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H53N5O11/c1-23(2)19-30-41(56)47(5)32(21-26-15-17-27(18-16-26)57-42-36(51)35(50)34(49)33(22-48)58-42)38(53)44-29-14-10-9-13-28(29)37(52)43-24(3)40(55)46(4)31(39(54)45-30)20-25-11-7-6-8-12-25/h6-18,23-24,30-36,42,48-51H,19-22H2,1-5H3,(H,43,52)(H,44,53)(H,45,54)/t24-,30-,31-,32-,33+,34+,35-,36+,42+/m0/s1

> <INCHI_KEY>
HGCDDJBOTFSYBL-HEZYXVPISA-N

> <FORMULA>
C42H53N5O11

> <MOLECULAR_WEIGHT>
803.91

> <EXACT_MASS>
803.374157547

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
84.09812440024766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S)-9-benzyl-4,10,12-trimethyl-6-(2-methylpropyl)-3-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]-1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecahydro-1,4,7,10,13-benzopentazacyclohexadecine-2,5,8,11,14-pentone

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.038290424333335

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.853641367018163

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.009044944337198

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
227.29999999999998

> <JCHEM_REFRACTIVITY>
211.55340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S)-9-benzyl-4,10,12-trimethyl-6-(2-methylpropyl)-3-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]-3,6,7,9,12,13-hexahydro-1H-1,4,7,10,13-benzopentazacyclohexadecine-2,5,8,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
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   -5.2322   -4.5111   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -3.0571    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -2.3982   -0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7387   -2.2538   -1.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9878   -0.0277   -0.8315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4694   -0.3116   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722    0.7386    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2648    2.5645   -0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2865    3.0323    0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2152    3.9265   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    5.0304   -1.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1744    2.0243    0.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5673    1.6457    2.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4702    0.8020    0.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7878    0.9019   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    0.6433   -1.1357 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4016   -0.7249   -1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -0.3607   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -1.1753   -1.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -3.1025    0.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -4.2716    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -3.2369   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623   -4.1931   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316   -4.5551    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -4.5884    2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9630   -6.0726    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -5.1197    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8566   -4.9961   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1057   -5.1614   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6618   -3.5408   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7151   -3.0751   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6730    2.5597    3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    3.3876    3.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    2.8720    1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    1.5021   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851    0.8223   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -1.6183    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737   -3.1316   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -3.4390    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -1.8421    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5518   -0.4294    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    0.8330    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8782    3.7242    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9693    4.3160    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7629    3.3561   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7398    4.7681   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1188    2.5675    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1856    1.7467    2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449   -0.0918    0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301    0.0352   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    1.2252   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1105   -1.1453   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044    0.0765   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -1.3578   -2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771   -4.8726    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6129   -4.9759    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.9635    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
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 21 22  1  0
 21 23  1  0
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 24 25  2  0
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 27 28  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
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 44 47  1  0
 47 48  1  0
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 53 54  2  0
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 55 57  1  0
 57 58  2  0
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 16 11  1  0
 31 26  1  0
 54 37  1  0
 51 42  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  2 62  1  6
  3 63  1  0
  3 64  1  0
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  9 70  1  1
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 44 97  1  1
 45 98  1  0
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 46100  1  0
 47101  1  1
 48102  1  0
 49103  1  1
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 56111  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.922  -4.979   1.941  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.189  -4.444   0.691  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.232  -4.511  -0.402  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.762  -3.057   1.066  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.985  -2.398  -0.039  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.739  -2.254  -1.256  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.495  -1.156  -1.675  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.800  -1.108  -2.916  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.988  -0.028  -0.832  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.469  -0.312  -0.500  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.072   0.739   0.334  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.758   1.822  -0.152  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.301   2.790   0.679  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.143   2.654   2.044  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.458   1.573   2.545  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.928   0.627   1.723  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.955   1.239  -1.503  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.601   1.274  -2.832  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.404   2.441  -1.038  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.162   3.510  -1.037  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.013   2.588  -0.543  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.236   3.235  -1.712  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.392   1.375  -0.128  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.590   1.131   1.021  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.057   0.503   2.054  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.187   1.533   1.202  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.102   2.319   2.320  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.378   2.779   2.515  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.407   2.497   1.647  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.123   1.722   0.549  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.836   1.227   0.307  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.645   0.385  -0.838  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.077  -0.919  -0.828  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.791  -1.181  -1.694  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.446  -1.972   0.127  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.736  -2.616  -0.415  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.860  -1.736  -0.598  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.769  -1.455   0.385  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.867  -0.624   0.119  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.070  -0.073  -1.108  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.106   0.734  -1.429  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.168   1.188  -0.631  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.265   2.564  -0.618  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.287   3.032   0.133  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.215   3.926  -0.685  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.545   5.030  -1.205  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.174   2.024   0.809  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.567   1.646   2.019  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.470   0.802   0.007  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.788   0.902  -0.448  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.497   0.643  -1.136  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.402  -0.725  -1.400  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.142  -0.361  -2.108  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.058  -1.175  -1.861  0.00  0.00           C+0
HETATM   55  N   UNK     0      -0.481  -3.103   0.167  0.00  0.00           N+0
HETATM   56  C   UNK     0       0.122  -4.272   0.844  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.757  -3.237  -0.342  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.962  -4.193  -1.186  0.00  0.00           O+0
HETATM   59  H   UNK     0      -5.932  -4.555   1.907  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.408  -4.588   2.844  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.963  -6.073   1.894  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.372  -5.120   0.411  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.857  -4.996  -1.336  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.106  -5.161  -0.101  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.662  -3.541  -0.679  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.705  -2.494   1.261  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.182  -3.042   2.018  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.680  -1.408   0.307  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.715  -3.075  -1.949  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.519   0.002   0.176  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.414  -1.251   0.127  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.072  -0.508  -1.383  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.889   1.932  -1.226  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.839   3.634   0.239  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.563   3.404   2.699  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.319   1.444   3.630  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.380  -0.238   2.121  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.019   2.318  -2.943  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.390   0.527  -2.944  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.875   1.098  -3.647  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.053   3.406   0.208  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.414   3.854  -1.330  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.853   2.482  -2.403  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.927   3.898  -2.275  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.564   0.564  -0.770  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.673   2.560   3.053  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.555   3.388   3.400  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.420   2.872   1.817  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.915   1.502  -0.168  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.985   0.822  -1.756  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.644  -1.618   1.138  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.474  -3.132  -1.369  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.059  -3.439   0.265  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.696  -1.842   1.386  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.552  -0.429   0.910  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.073   0.833   0.409  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.878   3.724   0.938  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.969   4.316   0.045  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.763   3.356  -1.440  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.740   4.768  -1.717  0.00  0.00           H+0
HETATM  101  H   UNK     0      10.119   2.567   1.103  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.186   1.747   2.795  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.345  -0.092   0.664  0.00  0.00           H+0
HETATM  104  H   UNK     0      11.230   0.035  -0.242  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.844   1.225  -2.012  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.111  -1.145  -0.551  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.304   0.077  -3.078  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.376  -1.358  -2.681  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.677  -4.873   0.070  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.613  -4.976   1.256  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.750  -3.963   1.695  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3    4   62                                             
CONECT    3    2   63   64   65                                             
CONECT    4    2    5   66   67                                             
CONECT    5    4    6   57   68                                             
CONECT    6    5    7   69                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   70                                             
CONECT   10    9   11   71   72                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   73                                                  
CONECT   13   12   14   74                                                  
CONECT   14   13   15   75                                                  
CONECT   15   14   16   76                                                  
CONECT   16   15   11   77                                                  
CONECT   17    9   18   19                                                  
CONECT   18   17   78   79   80                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   81                                             
CONECT   22   21   82   83   84                                             
CONECT   23   21   24   85                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28   86                                                  
CONECT   28   27   29   87                                                  
CONECT   29   28   30   88                                                  
CONECT   30   29   31   89                                                  
CONECT   31   30   32   26                                                  
CONECT   32   31   33   90                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   55   91                                             
CONECT   36   35   37   92   93                                             
CONECT   37   36   38   54                                                  
CONECT   38   37   39   94                                                  
CONECT   39   38   40   95                                                  
CONECT   40   39   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51   96                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   47   97                                             
CONECT   45   44   46   98   99                                             
CONECT   46   45  100                                                       
CONECT   47   44   48   49  101                                             
CONECT   48   47  102                                                       
CONECT   49   47   50   51  103                                             
CONECT   50   49  104                                                       
CONECT   51   49   52   42  105                                             
CONECT   52   51  106                                                       
CONECT   53   40   54  107                                                  
CONECT   54   53   37  108                                                  
CONECT   55   35   56   57                                                  
CONECT   56   55  109  110  111                                             
CONECT   57   55   58    5                                                  
CONECT   58   57                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   32                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   42                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   51                                                            
CONECT  106   52                                                            
CONECT  107   53                                                            
CONECT  108   54                                                            
CONECT  109   56                                                            
CONECT  110   56                                                            
CONECT  111   56                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  230    0
END

RDKit          3D

111115  0  0  0  0  0  0  0  0999 V2000
   -4.9223   -4.9795    1.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₂H₅₃N₅O₁₁

Average Mass

803.9100 Da

Monoisotopic Mass

803.37416 Da

IUPAC Name

(3S,6S,9S,12S)-9-benzyl-4,10,12-trimethyl-6-(2-methylpropyl)-3-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]-1,2,3,4,5,6,7,8,9,10,11,12,13,14-tetradecahydro-1,4,7,10,13-benzopentazacyclohexadecine-2,5,8,11,14-pentone

Traditional Name

(3S,6S,9S,12S)-9-benzyl-4,10,12-trimethyl-6-(2-methylpropyl)-3-[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]-3,6,7,9,12,13-hexahydro-1H-1,4,7,10,13-benzopentazacyclohexadecine-2,5,8,11,14-pentone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)NC(=O)C2=CC=CC=C2NC(=O)[C@H](CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)N(C)C1=O

InChI Identifier

InChI=1S/C42H53N5O11/c1-23(2)19-30-41(56)47(5)32(21-26-15-17-27(18-16-26)57-42-36(51)35(50)34(49)33(22-48)58-42)38(53)44-29-14-10-9-13-28(29)37(52)43-24(3)40(55)46(4)31(39(54)45-30)20-25-11-7-6-8-12-25/h6-18,23-24,30-36,42,48-51H,19-22H2,1-5H3,(H,43,52)(H,44,53)(H,45,54)/t24-,30-,31-,32-,33+,34+,35-,36+,42+/m0/s1

InChI Key

HGCDDJBOTFSYBL-HEZYXVPISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cordyceps farinosa	-	KNApSAcK
Isaria	NPAtlas	19572613

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	2.3	ALOGPS
logP	2.04	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	227.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	211.55 m³·mol⁻¹	ChemAxon
Polarizability	84.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA000712

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24618487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44234959

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cycloaspeptide F (NP0008562)

MOL for NP0008562 (Cycloaspeptide F)

3D MOL for NP0008562 (Cycloaspeptide F)

3D SDF for NP0008562 (Cycloaspeptide F)

3D-SDF for NP0008562 (Cycloaspeptide F)

PDB for NP0008562 (Cycloaspeptide F)

3D PDB for NP0008562 (Cycloaspeptide F)

SMILES for NP0008562 (Cycloaspeptide F)

INCHI for NP0008562 (Cycloaspeptide F)

Structure for NP0008562 (Cycloaspeptide F)

3D Structure for NP0008562 (Cycloaspeptide F)