NP-MRD: Showing NP-Card for Actinoramide F (NP0014799)

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Record Information

Version

2.0

Created at

2021-01-05 23:52:06 UTC

Updated at

2021-07-15 17:18:14 UTC

NP-MRD ID

NP0014799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Actinoramide F

Provided By

NPAtlas

Description

Actinoramide F is found in Streptomyces. Based on a literature review very few articles have been published on Actinoramide F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107083D          

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M  END

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    0.2156   -4.4441   -1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -6.7958   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -7.1992   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -5.3149   -4.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -3.0619   -4.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -0.4362   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2093   -0.1957    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -2.8159   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -3.8190    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -2.1908    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715   -2.7301    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -0.4305    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158   -0.1504   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675   -1.4792    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1477   -0.2848    2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213   -0.0520    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249    3.4315    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    1.2157   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820    2.6572   -2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5827    3.7453    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6190    2.4377    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369    0.9241    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3051    1.8951    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612    3.0306   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6024    2.6178   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9418    4.2612   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
  7 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 15 10  1  0
 26 21  1  0
 40 34  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  6 52  1  0
  7 53  1  1
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  6
 18 60  1  0
 19 61  1  1
 20 62  1  0
 20 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  6
 28 70  1  0
 29 71  1  6
 30 72  1  0
 30 73  1  0
 30 74  1  0
 33 75  1  0
 34 76  1  6
 35 77  1  0
 35 78  1  0
 36 79  1  0
 39 80  1  0
 42 81  1  6
 43 82  1  0
 44 83  1  1
 45 84  1  0
 45 85  1  0
 45 86  1  0
 46 87  1  0
 46 88  1  0
 46 89  1  0
M  END


  Mrv1652307042107083D          

 89 91  0  0  0  0            999 V2000
   -5.1984   -1.8699    3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0498   -0.9556    3.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3847    0.1574    3.9974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8436    1.0435    2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    1.9967    3.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790    0.9399    1.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    1.8884    0.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2035    1.2703    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.1019    0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488    1.9574   -0.5548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    3.2917   -0.9433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    4.1691   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    3.8725   -1.3955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0068    2.6641   -0.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9756    1.5654   -1.0225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4025    0.2708   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -0.5896   -0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -0.0700   -1.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -1.3806   -1.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0278   -2.2236   -2.4521 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4917   -3.5743   -2.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -4.6812   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205   -5.9662   -2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -6.1799   -3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9461   -5.1227   -3.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -3.8479   -3.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -1.0146   -1.1790 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0325   -0.0954   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885   -2.0800   -0.8565 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5323   -2.7477    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944   -1.3695   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -1.5182   -1.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.5823    0.4869 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123    0.0633    0.5925 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6439   -0.4273    1.7350 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8621    0.3687    1.7472 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596    1.7776    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    2.4592    2.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113    2.3979    1.2544 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    1.5454    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    2.0587    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464    2.2095   -0.4370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0023    3.0692   -1.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600    2.7777    0.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5902    1.9293    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356    3.1761   -1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265   -2.7389    2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681   -1.4159    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -2.3027    3.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426   -0.1090    4.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0448    5.1630   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1089   -2.3057   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9906   -6.7958   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -7.1992   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194   -5.3149   -4.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -3.0619   -4.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1000   -2.8159   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -3.8190    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3715   -2.7301    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -0.4305    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1477   -0.2848    2.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213   -0.0520    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249    3.4315    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7305    1.2157   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6190    2.4377    0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6024    2.6178   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9418    4.2612   -1.0800 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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 16 18  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 15 10  1  0  0  0  0
 26 21  1  0  0  0  0
 40 34  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  1  0  0  0
 12 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  6  0  0  0
 18 60  1  0  0  0  0
 19 61  1  1  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  6  0  0  0
 28 70  1  0  0  0  0
 29 71  1  6  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  6  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  0  0  0  0
 39 80  1  0  0  0  0
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 43 82  1  0  0  0  0
 44 83  1  1  0  0  0
 45 84  1  0  0  0  0
 45 85  1  0  0  0  0
 45 86  1  0  0  0  0
 46 87  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@@]([H])(N([H])C(=O)C([H])([H])OC([H])([H])[H])C(=O)N1N=C([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])C(=O)N([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H43N7O9/c1-16(2)24(39)23(35-22(38)15-46-4)29(44)37-21(11-8-12-32-37)28(43)33-19(13-18-9-6-5-7-10-18)25(40)17(3)26(41)34-20-14-31-30(45)36-27(20)42/h5-7,9-10,12,16-17,19-21,23-25,39-40H,8,11,13-15H2,1-4H3,(H,33,43)(H,34,41)(H,35,38)(H2,31,36,42,45)/t17-,19-,20+,21-,23+,24+,25-/m0/s1

> <INCHI_KEY>
ZWONNOHHKDDHBV-IEVWSOLKSA-N

> <FORMULA>
C30H43N7O9

> <MOLECULAR_WEIGHT>
645.714

> <EXACT_MASS>
645.312225993

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.85423902588896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-N-[(5R)-2,4-dioxo-1,3-diazinan-5-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-2,3,4,5-tetrahydropyridazin-3-yl]formamido}-2-methyl-5-phenylpentanamide

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-2.147384902666666

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.79586363314535

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.276953755548693

> <JCHEM_PKA_STRONGEST_BASIC>
1.7554610385816296

> <JCHEM_POLAR_SURFACE_AREA>
227.85999999999999

> <JCHEM_REFRACTIVITY>
161.59110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S)-N-[(5R)-2,4-dioxo-1,3-diazinan-5-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-4,5-dihydro-3H-pyridazin-3-yl]formamido}-2-methyl-5-phenylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 91  0  0  0  0  0  0  0  0999 V2000
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   -2.5835    3.2917   -0.9433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    4.1691   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    3.8725   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9906   -6.7958   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -7.1992   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.198  -1.870   3.007  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.050  -0.956   3.590  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.385   0.157   3.997  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.844   1.044   2.972  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.092   1.997   3.388  0.00  0.00           O+0
HETATM    6  N   UNK     0      -5.079   0.940   1.609  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.488   1.888   0.634  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.204   1.270   0.215  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.999   0.102   0.583  0.00  0.00           O+0
HETATM   10  N   UNK     0      -2.249   1.957  -0.555  0.00  0.00           N+0
HETATM   11  N   UNK     0      -2.583   3.292  -0.943  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.754   4.169  -1.320  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.274   3.873  -1.395  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.007   2.664  -0.534  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.976   1.565  -1.022  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.403   0.271  -0.784  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.809  -0.590  -0.012  0.00  0.00           O+0
HETATM   18  N   UNK     0       0.779  -0.070  -1.519  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.472  -1.381  -1.338  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.028  -2.224  -2.452  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.492  -3.574  -2.622  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.980  -4.681  -1.936  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.421  -5.966  -2.160  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.415  -6.180  -3.104  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.946  -5.123  -3.801  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.484  -3.848  -3.555  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.893  -1.015  -1.179  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.033  -0.095  -0.075  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.889  -2.080  -0.857  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.532  -2.748   0.476  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.194  -1.369  -0.612  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.082  -1.518  -1.520  0.00  0.00           O+0
HETATM   33  N   UNK     0       5.510  -0.582   0.487  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.812   0.063   0.593  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.644  -0.427   1.735  0.00  0.00           C+0
HETATM   36  N   UNK     0       8.862   0.369   1.747  0.00  0.00           N+0
HETATM   37  C   UNK     0       8.760   1.778   1.842  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.654   2.459   2.425  0.00  0.00           O+0
HETATM   39  N   UNK     0       7.611   2.398   1.254  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.666   1.545   0.622  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.670   2.059   0.067  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.446   2.209  -0.437  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.002   3.069  -1.426  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.760   2.778   0.034  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.590   1.929   0.917  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.636   3.176  -1.155  0.00  0.00           C+0
HETATM   47  H   UNK     0      -5.827  -2.739   2.644  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.568  -1.416   2.254  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.511  -2.303   3.814  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.543  -0.109   4.725  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.101   0.716   4.688  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.703   0.207   1.220  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.232   2.785   1.234  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.045   5.163  -1.605  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.312   4.756  -1.063  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.082   3.585  -2.446  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.040   2.368  -0.684  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.279   2.914   0.503  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.989   1.757  -2.153  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.203   0.581  -2.209  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.003  -1.785  -0.406  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.115  -1.716  -3.463  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.109  -2.306  -2.359  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.216  -4.444  -1.219  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.991  -6.796  -1.601  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.738  -7.199  -3.254  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.719  -5.315  -4.530  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.951  -3.062  -4.142  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.274  -0.436  -2.041  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.209  -0.196   0.456  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.100  -2.816  -1.629  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.265  -3.819   0.338  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.703  -2.191   0.988  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.372  -2.730   1.197  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.846  -0.431   1.265  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.416  -0.150  -0.343  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.968  -1.479   1.583  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.148  -0.285   2.716  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.821  -0.052   1.692  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.525   3.432   1.319  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.731   1.216  -0.921  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.182   2.657  -2.306  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.583   3.745   0.601  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.619   2.438   0.942  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.837   0.924   0.511  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.305   1.895   1.974  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.161   3.031  -2.122  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.602   2.618  -1.135  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.942   4.261  -1.080  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   50   51                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   52                                                  
CONECT    7    6    8   42   53                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   54                                                  
CONECT   13   12   14   55   56                                             
CONECT   14   13   15   57   58                                             
CONECT   15   14   16   10   59                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   60                                                  
CONECT   19   18   20   27   61                                             
CONECT   20   19   21   62   63                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23   64                                                  
CONECT   23   22   24   65                                                  
CONECT   24   23   25   66                                                  
CONECT   25   24   26   67                                                  
CONECT   26   25   21   68                                                  
CONECT   27   19   28   29   69                                             
CONECT   28   27   70                                                       
CONECT   29   27   30   31   71                                             
CONECT   30   29   72   73   74                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   75                                                  
CONECT   34   33   35   40   76                                             
CONECT   35   34   36   77   78                                             
CONECT   36   35   37   79                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   80                                                  
CONECT   40   39   41   34                                                  
CONECT   41   40                                                            
CONECT   42    7   43   44   81                                             
CONECT   43   42   82                                                       
CONECT   44   42   45   46   83                                             
CONECT   45   44   84   85   86                                             
CONECT   46   44   87   88   89                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   39                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   45                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  182    0
END

RDKit          3D

89 91  0  0  0  0  0  0  0  0999 V2000
   -5.1984   -1.8699    3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8621    0.3687    1.7472 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596    1.7776    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6113    2.3979    1.2544 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6701    2.0587    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0032   -1.7846   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9906   -6.7958   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46 87  1  0
 46 88  1  0
 46 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4S)-N-[(5R)-2,6-Dihydroxy-4,5-dihydropyrimidin-5-yl]-3-hydroxy-4-({hydroxy[(3S)-2-[(2R,3R)-3-hydroxy-2-[(1-hydroxy-2-methoxyethylidene)amino]-4-methylpentanoyl]-2,3,4,5-tetrahydropyridazin-3-yl]methylidene}amino)-2-methyl-5-phenylpentanimidate	Generator

Chemical Formula

C₃₀H₄₃N₇O₉

Average Mass

645.7140 Da

Monoisotopic Mass

645.31223 Da

IUPAC Name

(2S,3S,4S)-N-[(5R)-2,4-dioxo-1,3-diazinan-5-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-2,3,4,5-tetrahydropyridazin-3-yl]formamido}-2-methyl-5-phenylpentanamide

Traditional Name

(2S,3S,4S)-N-[(5R)-2,4-dioxo-1,3-diazinan-5-yl]-3-hydroxy-4-{[(3S)-2-[(2R,3R)-3-hydroxy-2-(2-methoxyacetamido)-4-methylpentanoyl]-4,5-dihydro-3H-pyridazin-3-yl]formamido}-2-methyl-5-phenylpentanamide

CAS Registry Number

Not Available

SMILES

COCC(=O)N[C@H]([C@H](O)C(C)C)C(=O)N1N=CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)[C@H](C)C(=O)N[C@@H]1CNC(=O)NC1=O

InChI Identifier

InChI=1S/C30H43N7O9/c1-16(2)24(39)23(35-22(38)15-46-4)29(44)37-21(11-8-12-32-37)28(43)33-19(13-18-9-6-5-7-10-18)25(40)17(3)26(41)34-20-14-31-30(45)36-27(20)42/h5-7,9-10,12,16-17,19-21,23-25,39-40H,8,11,13-15H2,1-4H3,(H,33,43)(H,34,41)(H,35,38)(H2,31,36,42,45)/t17-,19-,20+,21-,23+,24+,25-/m0/s1

InChI Key

ZWONNOHHKDDHBV-IEVWSOLKSA-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
Streptomyces	NPAtlas	26465675

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	-0.22	ALOGPS
logP	-2.1	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.28	ChemAxon
pKa (Strongest Basic)	1.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	227.86 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	161.59 m³·mol⁻¹	ChemAxon
Polarizability	66.85 Å³	ChemAxon
Number of Rings	3	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

NPA001299

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436388

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583447

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Actinoramide F (NP0014799)

MOL for NP0014799 (Actinoramide F)

3D MOL for NP0014799 (Actinoramide F)

3D SDF for NP0014799 (Actinoramide F)

3D-SDF for NP0014799 (Actinoramide F)

PDB for NP0014799 (Actinoramide F)

3D PDB for NP0014799 (Actinoramide F)

SMILES for NP0014799 (Actinoramide F)

INCHI for NP0014799 (Actinoramide F)

Structure for NP0014799 (Actinoramide F)

3D Structure for NP0014799 (Actinoramide F)