NP-MRD: Showing NP-Card for paraisariamide C (NP0341808)

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Record Information

Version

2.0

Created at

2024-09-16 04:50:50 UTC

Updated at

2024-09-25 11:50:12 UTC

NP-MRD ID

NP0341808

Natural Product DOI

https://doi.org/10.57994/3294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

paraisariamide C

Description

Paraisariamide C 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 C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05312307222D          

 55 56  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  0  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
    4.5492    3.2614    0.0000 C   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
    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
    1.8553   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.0780    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
    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  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 38  1  0  0  0  0
 40 41  1  1  0  0  0
 37 42  2  0  0  0  0
 32 43  2  0  0  0  0
 25 44  2  0  0  0  0
 14 45  2  0  0  0  0
  8 46  2  0  0  0  0
 47  2  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  6  0  0  0
 47 52  1  6  0  0  0
 47 53  1  0  0  0  0
 53 54  1  0  0  0  0
 40 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END


  Mrv2104 05312307222D          

 55 56  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  0  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
    4.5492    3.2614    0.0000 C   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
    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
    1.8553   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    1.0780    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
    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  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 38  1  0  0  0  0
 40 41  1  1  0  0  0
 37 42  2  0  0  0  0
 32 43  2  0  0  0  0
 25 44  2  0  0  0  0
 14 45  2  0  0  0  0
  8 46  2  0  0  0  0
 47  2  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  6  0  0  0
 47 52  1  6  0  0  0
 47 53  1  0  0  0  0
 53 54  1  0  0  0  0
 40 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0341808

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H65N7O7/c1-14-25(8)33-37(51)42-31(23(4)5)36(50)43-32(24(6)7)40(54)47(13)30(21-28-18-16-15-17-19-28)35(49)41-29(20-22(2)3)39(53)46(12)27(10)38(52)45(11)26(9)34(48)44-33/h15-19,22-27,29-33H,14,20-21H2,1-13H3,(H,41,49)(H,42,51)(H,43,50)(H,44,48)/t25-,26+,27-,29-,30-,31+,32-,33+/m0/s1

> <INCHI_KEY>
AJUJLMAOJPMZSJ-XYRMESBGSA-N

> <FORMULA>
C40H65N7O7

> <MOLECULAR_WEIGHT>
756.002

> <EXACT_MASS>
755.494547461

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.41367332369508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.932886068666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.34932066002139

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847063885634169

> <JCHEM_PKA_STRONGEST_BASIC>
-2.711237650889041

> <JCHEM_POLAR_SURFACE_AREA>
177.32999999999998

> <JCHEM_REFRACTIVITY>
205.6523000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15R,18R,21R)-9-benzyl-18-[(2S)-butan-2-yl]-12,15-diisopropyl-1,3,4,10,21-pentamethyl-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       8.492   6.088   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.851   2.359   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.305   0.887   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.101  -0.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.667   0.489   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.463  -0.471   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.438   2.012   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.330  -1.596   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.764  -2.159   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.036  -1.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.764  -3.699   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.430  -4.469   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.430  -6.009   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.764  -6.779   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.764  -8.319   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.430  -9.089   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.097  -8.319   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.097  -6.779   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.098  -4.469   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.431  -3.699   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      11.635  -4.659   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.406  -6.182   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.610  -7.142   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.043  -6.579   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.380  -8.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.069  -4.096   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      13.298  -2.573   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      12.169  -1.526   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.800  -2.231   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.847  -3.360   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.254  -0.759   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      14.206   0.370   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      12.683   0.140   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.874   1.757   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.410   1.872   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.755  -0.416   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.273  -5.056   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.098  -6.009   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.126  -2.556   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.350   2.701   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.803   4.302   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.670   5.574   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.002   6.962   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.870   8.234   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.206   5.459   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      11.135   5.690   0.000  0.00  0.00           H+0
HETATM   53  N   UNK     0      12.471   2.915   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      14.007   3.030   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.675   4.417   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   46                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15   45                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   17   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   43                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   54                                                  
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   32                                                            
CONECT   44   25                                                            
CONECT   45   14                                                            
CONECT   46    8                                                            
CONECT   47    2   48   52   53                                             
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   47   54                                                       
CONECT   54   53   40   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₅N₇O₇

Average Mass

756.0020 Da

Monoisotopic Mass

755.49455 Da

IUPAC Name

(3S,6S,9S,12S,15R,18R,21R)-9-benzyl-18-[(2S)-butan-2-yl]-1,3,4,10,21-pentamethyl-6-(2-methylpropyl)-12,15-bis(propan-2-yl)-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-benzyl-18-[(2S)-butan-2-yl]-12,15-diisopropyl-1,3,4,10,21-pentamethyl-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](C)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](NC(=O)[C@H](NC1=O)C(C)C)C(C)C)[C@@H](C)CC

InChI Identifier

InChI=1S/C40H65N7O7/c1-14-25(8)33-37(51)42-31(23(4)5)36(50)43-32(24(6)7)40(54)47(13)30(21-28-18-16-15-17-19-28)35(49)41-29(20-22(2)3)39(53)46(12)27(10)38(52)45(11)26(9)34(48)44-33/h15-19,22-27,29-33H,14,20-21H2,1-13H3,(H,41,49)(H,42,51)(H,43,50)(H,44,48)/t25-,26+,27-,29-,30-,31+,32-,33+/m0/s1

InChI Key

AJUJLMAOJPMZSJ-XYRMESBGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CDCl3, 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, CDCl3, 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, CDCl3, 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
cascadensis		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
Valine 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	2.93	ChemAxon
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	177.33 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	205.65 m³·mol⁻¹	ChemAxon
Polarizability	82.41 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 C (NP0341808)

MOL for NP0341808 (paraisariamide C)

3D MOL for NP0341808 (paraisariamide C)

3D SDF for NP0341808 (paraisariamide C)

3D-SDF for NP0341808 (paraisariamide C)

PDB for NP0341808 (paraisariamide C)

3D PDB for NP0341808 (paraisariamide C)

SMILES for NP0341808 (paraisariamide C)

INCHI for NP0341808 (paraisariamide C)

Structure for NP0341808 (paraisariamide C)

3D Structure for NP0341808 (paraisariamide C)