NP-MRD: Showing NP-Card for 3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid (NP0243181)

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Record Information

Version

2.0

Created at

2022-09-07 03:40:23 UTC

Updated at

2022-09-07 03:40:23 UTC

NP-MRD ID

NP0243181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid

Description

3-[15-(Butan-2-yl)-1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid 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 3-[15-(butan-2-yl)-1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205402D          

 58 61  0  0  0  0            999 V2000
    5.5254   -1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8866   -0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927   -0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1907    0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9617    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0927   -0.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3725    0.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035   -0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2744   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4054   -1.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143   -0.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    1.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1809    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8994    1.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1727    2.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4542    3.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691    4.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    4.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    4.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0339    5.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    5.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9137    6.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    6.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3287    6.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0937    6.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2139    5.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4489    5.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541    4.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528    6.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    6.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210    7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9235    7.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588    8.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906    7.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    6.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5491    3.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    4.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    3.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.5589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2973    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    0.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786    0.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8295    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -0.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15  9  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 31 22  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 42 33  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 56 53  1  4  0  0  0
 56 57  2  0  0  0  0
  5 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

114117  0  0  0  0  0  0  0  0999 V2000
   -7.7084    2.1135    2.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496    2.5106    1.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4786    3.5247    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    2.0563    1.1316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2165    1.6689    0.3529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    2.0674    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675    1.2106   -0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    3.3324    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    3.6555   -0.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    3.5866   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    4.0009   -2.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    3.1186    0.0396 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8150    4.1025    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6061    3.6880   -1.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    4.0783   -2.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    5.2343   -3.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9273    6.0005   -2.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513    5.5931   -1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0807   -4.9834   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -2.6797   -1.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8083   -1.8417   -2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -1.0367   -2.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
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 51103  1  0
M  END


  Mrv1652309072205402D          

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 45 46  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0243181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CCC(O)=N)N=C(O)CN=C(O)C(CC2=CC=C(O)C=C2)N=CC(CC2=CC=C(C)C=C2)N=C(O)C2CC(C)CN2C(=O)C(CO)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)

> <INCHI_KEY>
IFBHVTFUCLENGH-UHFFFAOYSA-N

> <FORMULA>
C41H56N8O9

> <MOLECULAR_WEIGHT>
804.946

> <EXACT_MASS>
804.417025415

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
85.30600904619465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[15-(butan-2-yl)-1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid

> <JCHEM_LOGP>
1.8830319856284

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.125990929581468

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.631195348007263

> <JCHEM_PKA_STRONGEST_BASIC>
12.744113438580257

> <JCHEM_POLAR_SURFACE_AREA>
280.16

> <JCHEM_REFRACTIVITY>
225.61620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.314  -2.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.819  -2.592   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.855  -1.453   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.360  -1.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.386   0.014   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.423   1.154   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.862   0.605   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.106  -0.915   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.056   1.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.495   1.029   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.740  -0.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.179  -1.040   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      19.423  -2.561   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      20.373  -0.068   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      15.812   3.098   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      17.138   3.881   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.479   3.124   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.122   5.421   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      15.781   6.177   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      15.996   7.702   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.424   8.279   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.782   8.651   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.997  10.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.424  10.752   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.639  12.277   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.067  12.854   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.280  11.906   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.708  12.483   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      19.066  10.381   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.638   9.804   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.354   8.074   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      12.296   9.192   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.798   8.835   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.739   9.953   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.178  11.429   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.120  12.548   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.559  14.024   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.057  14.381   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.496  15.857   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.116  13.263   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.676  11.787   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      10.358   7.359   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       8.824   7.229   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.944   8.492   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.169   5.835   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.696   5.388   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.665   3.848   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.401   2.968   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.686   3.388   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       9.050   4.571   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       8.195   3.290   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.702   2.910   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.877   1.909   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.022   0.628   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.485   0.728   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      10.413   1.809   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      10.882   0.342   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.846  -0.797   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   57                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   22   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35                                                       
CONECT   42   33   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   45   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57                                                       
CONECT   57   56    5   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Value	Source
3-[15-(Butan-2-yl)-1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidate	Generator

Chemical Formula

C₄₁H₅₆N₈O₉

Average Mass

804.9460 Da

Monoisotopic Mass

804.41703 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CCC(O)=N)N=C(O)CN=C(O)C(CC2=CC=C(O)C=C2)N=CC(CC2=CC=C(C)C=C2)N=C(O)C2CC(C)CN2C(=O)C(CO)N=C1O

InChI Identifier

InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)

InChI Key

IFBHVTFUCLENGH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides 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
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Primary alcohol
Organic nitrogen compound
Imine
Organic oxide
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a nostocyclopeptide (CPD-10374 )

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

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

44123339

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid (NP0243181)

MOL for NP0243181 (3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid)

3D MOL for NP0243181 (3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid)

3D SDF for NP0243181 (3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid)

3D-SDF for NP0243181 (3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid)

PDB for NP0243181 (3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid)

3D PDB for NP0243181 (3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid)

SMILES for NP0243181 (3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid)

INCHI for NP0243181 (3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid)

Structure for NP0243181 (3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid)

3D Structure for NP0243181 (3-[1,7,10,13,16-pentahydroxy-18-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-22-methyl-3-[(4-methylphenyl)methyl]-19-oxo-15-(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-12-yl]propanimidic acid)