NP-MRD: Showing NP-Card for paraisariamide E (NP0341810)

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Record Information

Version

2.0

Created at

2024-09-16 04:53:53 UTC

Updated at

2024-09-25 11:52:10 UTC

NP-MRD ID

NP0341810

Natural Product DOI

https://doi.org/10.57994/3296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

paraisariamide E

Description

Paraisariamide E 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 E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05312307252D          

 59 60  0  0  1  0            999 V2000
    7.6462    6.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0011    6.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241    7.5342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284    7.7178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4896    7.1130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2939    7.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8550    6.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2464    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327    7.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1716    8.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    9.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9684    9.8542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7911    9.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037   10.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810   10.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    9.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   11.2175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7878   11.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298   12.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   12.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   13.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   11.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356   10.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   10.7811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9881   11.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   11.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   11.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   12.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   10.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    9.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    9.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    8.8736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5003    9.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    8.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    7.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    8.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    6.9314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4447    6.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    5.2814    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    4.0439    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    5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   10.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   12.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   11.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9759    8.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    6.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1102    5.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7552    5.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    4.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422    5.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    5.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    6.9314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    6.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    5.6939    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  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 35 46  2  0  0  0  0
 30 47  2  0  0  0  0
 23 48  2  0  0  0  0
 15 49  2  0  0  0  0
 10 50  2  0  0  0  0
 51  2  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  6  0  0  0
 51 56  1  6  0  0  0
 51 57  1  0  0  0  0
 57 58  1  0  0  0  0
 38 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END


  Mrv2104 05312307252D          

 59 60  0  0  1  0            999 V2000
    7.6462    6.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0011    6.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241    7.5342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284    7.7178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4896    7.1130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2939    7.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8550    6.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2464    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7327    7.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1716    8.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104    9.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7947    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9684    9.8542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7911    9.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5037   10.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810   10.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    9.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3230   11.2175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7878   11.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298   12.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   12.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   13.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   11.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356   10.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   10.7811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9881   11.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   11.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   11.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   12.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   10.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    9.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    9.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    8.8736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5003    9.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    8.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    7.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    8.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    6.9314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4447    6.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    5.2814    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    4.0439    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    5.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8658   10.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424   12.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   11.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9759    8.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    6.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1102    5.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7552    5.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6323    4.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3422    5.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    5.9027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    6.9314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    6.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    5.6939    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  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 31  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 35 46  2  0  0  0  0
 30 47  2  0  0  0  0
 23 48  2  0  0  0  0
 15 49  2  0  0  0  0
 10 50  2  0  0  0  0
 51  2  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  6  0  0  0
 51 56  1  6  0  0  0
 51 57  1  0  0  0  0
 57 58  1  0  0  0  0
 38 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0341810

> <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](CC(C)C)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/C43H71N7O7/c1-15-27(7)35-39(53)46-36(28(8)16-2)43(57)48(12)30(10)41(55)49(13)33(23-26(5)6)37(51)44-32(22-25(3)4)42(56)47(11)29(9)40(54)50(14)34(38(52)45-35)24-31-20-18-17-19-21-31/h17-21,25-30,32-36H,15-16,22-24H2,1-14H3,(H,44,51)(H,45,52)(H,46,53)/t27-,28-,29-,30-,32-,33-,34+,35+,36+/m0/s1

> <INCHI_KEY>
ONUCMJZUMXVZDS-OHSKWSJQSA-N

> <FORMULA>
C43H71N7O7

> <MOLECULAR_WEIGHT>
798.083

> <EXACT_MASS>
797.541497654

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
88.02051241161753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.967745734333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.527221693968546

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.981667900790034

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5829284326478157

> <JCHEM_POLAR_SURFACE_AREA>
168.54

> <JCHEM_REFRACTIVITY>
219.82800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15R,18R,21R)-21-benzyl-15,18-bis[(2S)-butan-2-yl]-1,3,4,10,12,13-hexamethyl-6,9-bis(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      14.273  11.581   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.069  12.541   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      13.298  14.064   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      14.800  14.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.847  13.278   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.349  13.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.396  12.491   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.393  11.806   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      16.301  14.749   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      15.254  15.878   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      14.206  17.007   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.683  16.778   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.874  18.395   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.410  18.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.007  19.667   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      12.471  19.552   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.701  18.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.803  20.939   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.670  22.212   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.002  23.599   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.467  23.714   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.870  24.872   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.267  21.054   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.400  19.782   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.898  20.125   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.444  21.596   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.943  21.939   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.896  20.810   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.489  23.411   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.851  18.996   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       7.305  17.524   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.776  17.070   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.101  16.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.667  17.127   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.330  15.041   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.764  14.479   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       9.036  15.346   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.764  12.939   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.430  12.169   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.430  10.629   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.764   9.859   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.764   8.319   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.430   7.549   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.097   8.319   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.097   9.859   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.126  14.081   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.350  19.338   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.599  22.442   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.675  21.054   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.755  16.221   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.635  11.978   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.406  10.456   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.610   9.495   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.380   7.973   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.972   9.893   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0      12.839  11.018   0.000  0.00  0.00           H+0
HETATM   57  N   UNK     0      10.431  12.939   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       9.098  12.169   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.098  10.629   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
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   50                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   49                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   47                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   46                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   58                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   35                                                            
CONECT   47   30                                                            
CONECT   48   23                                                            
CONECT   49   15                                                            
CONECT   50   10                                                            
CONECT   51    2   52   56   57                                             
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52                                                            
CONECT   56   51                                                            
CONECT   57   51   58                                                       
CONECT   58   57   38   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₁N₇O₇

Average Mass

798.0830 Da

Monoisotopic Mass

797.54150 Da

IUPAC Name

(3S,6S,9S,12S,15R,18R,21R)-21-benzyl-15,18-bis[(2S)-butan-2-yl]-1,3,4,10,12,13-hexamethyl-6,9-bis(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)-21-benzyl-15,18-bis[(2S)-butan-2-yl]-1,3,4,10,12,13-hexamethyl-6,9-bis(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](CC(C)C)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/C43H71N7O7/c1-15-27(7)35-39(53)46-36(28(8)16-2)43(57)48(12)30(10)41(55)49(13)33(23-26(5)6)37(51)44-32(22-25(3)4)42(56)47(11)29(9)40(54)50(14)34(38(52)45-35)24-31-20-18-17-19-21-31/h17-21,25-30,32-36H,15-16,22-24H2,1-14H3,(H,44,51)(H,45,52)(H,46,53)/t27-,28-,29-,30-,32-,33-,34+,35+,36+/m0/s1

InChI Key

ONUCMJZUMXVZDS-OHSKWSJQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
MLEV 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
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
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
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, 700 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
insignis		Not Available

Chemical Taxonomy

Description

This compound 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	3.97	ChemAxon
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-2.6	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	219.83 m³·mol⁻¹	ChemAxon
Polarizability	88.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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 E (NP0341810)

MOL for NP0341810 (paraisariamide E)

3D MOL for NP0341810 (paraisariamide E)

3D SDF for NP0341810 (paraisariamide E)

3D-SDF for NP0341810 (paraisariamide E)

PDB for NP0341810 (paraisariamide E)

3D PDB for NP0341810 (paraisariamide E)

SMILES for NP0341810 (paraisariamide E)

INCHI for NP0341810 (paraisariamide E)

Structure for NP0341810 (paraisariamide E)

3D Structure for NP0341810 (paraisariamide E)