NP-MRD: Showing NP-Card for paraisariamide B (NP0341807)

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Record Information

Version

2.0

Created at

2024-09-16 04:48:34 UTC

Updated at

2024-10-08 04:00:25 UTC

NP-MRD ID

NP0341807

Natural Product DOI

https://doi.org/10.57994/3293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

paraisariamide B

Description

Paraisariamide B belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on paraisariamide B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05312307202D          

 59 61  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
    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  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
    6.4298    3.7296    0.0000 C   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
 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
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 37 48  2  0  0  0  0
 32 49  2  0  0  0  0
 25 50  2  0  0  0  0
 14 51  2  0  0  0  0
  8 52  2  0  0  0  0
 53  2  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 40 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END


  Mrv2104 05312307202D          

 59 61  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
    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  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
    6.4298    3.7296    0.0000 C   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
 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
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 37 48  2  0  0  0  0
 32 49  2  0  0  0  0
 25 50  2  0  0  0  0
 14 51  2  0  0  0  0
  8 52  2  0  0  0  0
 53  2  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 40 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0341807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N(C)C1=O)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H67N7O7/c1-26(2)23-33-44(58)50(10)30(9)43(57)51(11)35(25-32-21-17-14-18-22-32)40(54)47-36(27(3)4)41(55)48-37(28(5)6)42(56)49-38(29(7)8)45(59)52(12)34(39(53)46-33)24-31-19-15-13-16-20-31/h13-22,26-30,33-38H,23-25H2,1-12H3,(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t30-,33-,34-,35+,36+,37+,38-/m0/s1

> <INCHI_KEY>
SOUNTXHEFIERFW-YQPIMYSYSA-N

> <FORMULA>
C45H67N7O7

> <MOLECULAR_WEIGHT>
818.073

> <EXACT_MASS>
817.510197525

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.96371485038624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.144643771333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31739568288395

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.81747143857965

> <JCHEM_PKA_STRONGEST_BASIC>
-2.828887707647656

> <JCHEM_POLAR_SURFACE_AREA>
177.32999999999998

> <JCHEM_REFRACTIVITY>
225.67030000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15R,18R,21R)-9,21-dibenzyl-12,15,18-triisopropyl-1,3,4,10-tetramethyl-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  C   UNK     0      17.078   3.260   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.211   4.532   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.879   5.920   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.415   6.035   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.282   4.762   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.614   3.375   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.755  -0.416   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      14.273  -5.056   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.098  -6.009   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.126  -2.556   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.350   2.701   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.803   4.302   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.670   5.574   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.206   5.459   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  N   UNK     0      12.471   2.915   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      14.007   3.030   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      14.675   4.417   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   52                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15   51                                                  
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   50                                                  
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   49                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   48                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   58                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   37                                                            
CONECT   49   32                                                            
CONECT   50   25                                                            
CONECT   51   14                                                            
CONECT   52    8                                                            
CONECT   53    2   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   53   58                                                       
CONECT   58   57   40   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₇N₇O₇

Average Mass

818.0730 Da

Monoisotopic Mass

817.51020 Da

IUPAC Name

(3S,6S,9S,12S,15R,18R,21R)-9,21-dibenzyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15,18-tris(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)-9,21-dibenzyl-12,15,18-triisopropyl-1,3,4,10-tetramethyl-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

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

InChI Identifier

InChI=1S/C45H67N7O7/c1-26(2)23-33-44(58)50(10)30(9)43(57)51(11)35(25-32-21-17-14-18-22-32)40(54)47-36(27(3)4)41(55)48-37(28(5)6)42(56)49-38(29(7)8)45(59)52(12)34(39(53)46-33)24-31-19-15-13-16-20-31/h13-22,26-30,33-38H,23-25H2,1-12H3,(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t30-,33-,34-,35+,36+,37+,38-/m0/s1

InChI Key

SOUNTXHEFIERFW-YQPIMYSYSA-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
Paraisaria cascadensis		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Leucine or derivatives
Valine or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
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	4.14	ChemAxon
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	-2.8	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	9	ChemAxon
Refractivity	225.67 m³·mol⁻¹	ChemAxon
Polarizability	88.96 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 B (NP0341807)

MOL for NP0341807 (paraisariamide B)

3D MOL for NP0341807 (paraisariamide B)

3D SDF for NP0341807 (paraisariamide B)

3D-SDF for NP0341807 (paraisariamide B)

PDB for NP0341807 (paraisariamide B)

3D PDB for NP0341807 (paraisariamide B)

SMILES for NP0341807 (paraisariamide B)

INCHI for NP0341807 (paraisariamide B)

Structure for NP0341807 (paraisariamide B)

3D Structure for NP0341807 (paraisariamide B)