NP-MRD: Showing NP-Card for paraisariamide F (NP0341811)

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Record Information

Version

2.0

Created at

2024-09-16 04:57:02 UTC

Updated at

2024-09-25 11:33:37 UTC

NP-MRD ID

NP0341811

Natural Product DOI

https://doi.org/10.57994/3297

Secondary Accession Numbers

None

Natural Product Identification

Common Name

paraisariamide F

Description

Paraisariamide F belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on paraisariamide F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05312307292D          

 62 64  0  0  1  0            999 V2000
    5.1424    3.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    1.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    1.8683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9881    2.6566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1838    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    3.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    2.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -0.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5003    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -1.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -1.9814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4447   -2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -4.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882   -1.9814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -2.4958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1102   -3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552   -3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232   -3.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323   -4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0011   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241   -1.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284   -1.1950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4896   -1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1716   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    0.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9684    0.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7911    1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0423    3.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9717    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9759   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -2.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -3.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -1.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230    2.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7878    2.9863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4298    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945    4.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651    3.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    1.5614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616    2.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  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
  5  8  1  6  0  0  0
  4  9  1  6  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 39  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 38 49  2  0  0  0  0
 33 50  2  0  0  0  0
 26 51  2  0  0  0  0
 15 52  2  0  0  0  0
 10 53  2  0  0  0  0
 54  2  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 58  1  6  0  0  0
 54 59  1  6  0  0  0
 54 60  1  0  0  0  0
 60 61  1  0  0  0  0
 41 61  1  0  0  0  0
 61 62  2  0  0  0  0
M  END


  Mrv2104 05312307292D          

 62 64  0  0  1  0            999 V2000
    5.1424    3.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    1.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    1.8683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9881    2.6566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1838    2.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    3.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    2.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    1.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.4752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -0.0392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5003    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -1.1564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -1.9814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4447   -2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -4.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303   -3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -2.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882   -1.9814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332   -2.4958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1102   -3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552   -3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232   -3.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323   -4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0011   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5193   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284   -1.1950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4896   -1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1716   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    0.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947    0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9684    0.9414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7911    1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0423    3.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8650    3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9717    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9759   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -2.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -3.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -1.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658    1.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230    2.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7878    2.9863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4298    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6810    1.5614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616    2.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  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
  5  8  1  6  0  0  0
  4  9  1  6  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
 18 19  1  6  0  0  0
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 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 39  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 38 49  2  0  0  0  0
 33 50  2  0  0  0  0
 26 51  2  0  0  0  0
 15 52  2  0  0  0  0
 10 53  2  0  0  0  0
 54  2  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 55 58  1  6  0  0  0
 54 59  1  6  0  0  0
 54 60  1  0  0  0  0
 60 61  1  0  0  0  0
 41 61  1  0  0  0  0
 61 62  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0341811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(NC(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@]([H])(NC1=O)[C@@H](C)CC)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C46H69N7O7/c1-13-29(5)38-42(56)49-39(30(6)14-2)46(60)51(10)32(8)44(58)52(11)36(26-33-21-17-15-18-22-33)40(54)47-35(25-28(3)4)45(59)50(9)31(7)43(57)53(12)37(41(55)48-38)27-34-23-19-16-20-24-34/h15-24,28-32,35-39H,13-14,25-27H2,1-12H3,(H,47,54)(H,48,55)(H,49,56)/t29-,30-,31-,32-,35-,36-,37+,38+,39+/m0/s1

> <INCHI_KEY>
VMWZLUUAKPKMIK-GMOLTZFFSA-N

> <FORMULA>
C46H69N7O7

> <MOLECULAR_WEIGHT>
832.1

> <EXACT_MASS>
831.52584759

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.11427393326247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15R,18R,21R)-9,21-dibenzyl-15,18-bis[(2S)-butan-2-yl]-1,3,4,10,12,13-hexamethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_LOGP>
4.369961945666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.512964036494488

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.973415791564285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7214329612257315

> <JCHEM_POLAR_SURFACE_AREA>
168.54

> <JCHEM_REFRACTIVITY>
230.77340000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15R,18R,21R)-9,21-dibenzyl-15,18-bis[(2S)-butan-2-yl]-1,3,4,10,12,13-hexamethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-23         0                                  
HETATM    1  O   UNK     0       9.599   5.805   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.267   4.417   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.400   3.145   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.898   3.487   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.444   4.959   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.943   5.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.489   6.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.492   6.088   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       6.397   3.830   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       6.851   2.359   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.305   0.887   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.776   0.433   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.101  -0.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.667   0.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.330  -1.596   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.764  -2.159   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.036  -1.291   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.764  -3.699   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.430  -4.469   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.430  -6.009   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.764  -6.779   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.764  -8.319   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.430  -9.089   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.097  -8.319   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.097  -6.779   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.098  -4.469   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.431  -3.699   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      11.635  -4.659   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.406  -6.182   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.610  -7.142   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.043  -6.579   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.380  -8.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.069  -4.096   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      13.298  -2.573   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.169  -1.526   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.800  -2.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.847  -3.360   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.254  -0.759   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      14.206   0.370   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      12.683   0.140   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.874   1.757   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.410   1.872   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.078   3.260   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.211   4.532   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.879   5.920   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      18.415   6.035   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.282   4.762   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.614   3.375   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.755  -0.416   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.273  -5.056   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       9.098  -6.009   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.126  -2.556   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.350   2.701   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.803   4.302   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.670   5.574   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.002   6.962   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.870   8.234   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.206   5.459   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0      11.135   5.690   0.000  0.00  0.00           H+0
HETATM   60  N   UNK     0      12.471   2.915   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      14.007   3.030   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.675   4.417   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   10                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    4   11   53                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   52                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   18   27   51                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   50                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   49                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   61                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   38                                                            
CONECT   50   33                                                            
CONECT   51   26                                                            
CONECT   52   15                                                            
CONECT   53   10                                                            
CONECT   54    2   55   59   60                                             
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55                                                            
CONECT   59   54                                                            
CONECT   60   54   61                                                       
CONECT   61   60   41   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₉N₇O₇

Average Mass

832.1000 Da

Monoisotopic Mass

831.52585 Da

IUPAC Name

(3S,6S,9S,12S,15R,18R,21R)-9,21-dibenzyl-15,18-bis[(2S)-butan-2-yl]-1,3,4,10,12,13-hexamethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

Traditional Name

(3S,6S,9S,12S,15R,18R,21R)-9,21-dibenzyl-15,18-bis[(2S)-butan-2-yl]-1,3,4,10,12,13-hexamethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

[H][C@@]1(NC(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@]([H])(NC1=O)[C@@H](C)CC)[C@@H](C)CC

InChI Identifier

InChI=1S/C46H69N7O7/c1-13-29(5)38-42(56)49-39(30(6)14-2)46(60)51(10)32(8)44(58)52(11)36(26-33-21-17-15-18-22-33)40(54)47-35(25-28(3)4)45(59)50(9)31(7)43(57)53(12)37(41(55)48-38)27-34-23-19-16-20-24-34/h15-24,28-32,35-39H,13-14,25-27H2,1-12H3,(H,47,54)(H,48,55)(H,49,56)/t29-,30-,31-,32-,35-,36-,37+,38+,39+/m0/s1

InChI Key

VMWZLUUAKPKMIK-GMOLTZFFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	rmtehan@utica.edu	Utica University, Oregon State University	Richard Tehan	2024-09-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	rmtehan@utica.edu	Utica University, Oregon State University	Richard Tehan	2024-09-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	rmtehan@utica.edu	Utica University, Oregon State University	Richard Tehan	2024-09-16	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, C2D6OS, experimental)	rmtehan@utica.edu	Utica University, Oregon State University	Richard Tehan	2024-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C2D6OS, experimental)	rmtehan@utica.edu	Utica University, Oregon State University	Richard Tehan	2024-09-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl3, experimental)	rmtehan@utica.edu	Utica University, Oregon State University	Richard Tehan	2024-09-16	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paraisaria insignis		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Leucine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.37	ChemAxon
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	168.54 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	230.77 m³·mol⁻¹	ChemAxon
Polarizability	92.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for paraisariamide F (NP0341811)

MOL for NP0341811 (paraisariamide F)

3D MOL for NP0341811 (paraisariamide F)

3D SDF for NP0341811 (paraisariamide F)

3D-SDF for NP0341811 (paraisariamide F)

PDB for NP0341811 (paraisariamide F)

3D PDB for NP0341811 (paraisariamide F)

SMILES for NP0341811 (paraisariamide F)

INCHI for NP0341811 (paraisariamide F)

Structure for NP0341811 (paraisariamide F)

3D Structure for NP0341811 (paraisariamide F)