NP-MRD: Showing NP-Card for 9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0330193)

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Record Information

Version

2.0

Created at

2022-09-12 15:18:28 UTC

Updated at

2022-09-12 15:18:29 UTC

NP-MRD ID

NP0330193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

Description

9,12-Dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 9,12-Dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251511442D          

 44 46  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 30 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
M  END


  Mrv1533004251511442D          

 44 46  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  4  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
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  2  0  0  0  0
  3 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC2NC(=O)C=CCC(OC(=O)C(CC(C)C)OC(=O)C(C)CNC2=O)C(C)C=CC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H44N2O7/c1-23(2)20-31-35(41)43-30(24(3)14-15-26-10-7-6-8-11-26)12-9-13-32(38)37-29(21-27-16-18-28(42-5)19-17-27)33(39)36-22-25(4)34(40)44-31/h6-11,13-19,23-25,29-31H,12,20-22H2,1-5H3,(H,36,39)(H,37,38)

> <INCHI_KEY>
IEYSWBYGDJSUEZ-UHFFFAOYSA-N

> <FORMULA>
C35H44N2O7

> <MOLECULAR_WEIGHT>
604.744

> <EXACT_MASS>
604.314851765

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.51884280183972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.723336994999999

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.942001471988359

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.844300710178963

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4689997507582716

> <JCHEM_POLAR_SURFACE_AREA>
120.03

> <JCHEM_REFRACTIVITY>
169.3085999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    8   32                                                  
CONECT   32   31                                                            
CONECT   33   15   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43    6   44                                                       
CONECT   44   43    3                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄N₂O₇

Average Mass

604.7440 Da

Monoisotopic Mass

604.31485 Da

IUPAC Name

10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

Traditional Name

10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2NC(=O)C=CCC(OC(=O)C(CC(C)C)OC(=O)C(C)CNC2=O)C(C)C=CC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C35H44N2O7/c1-23(2)20-31-35(41)43-30(24(3)14-15-26-10-7-6-8-11-26)12-9-13-32(38)37-29(21-27-16-18-28(42-5)19-17-27)33(39)36-22-25(4)34(40)44-31/h6-11,13-19,23-25,29-31H,12,20-22H2,1-5H3,(H,36,39)(H,37,38)

InChI Key

IEYSWBYGDJSUEZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Styrene
Anisole
Methoxybenzene
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic oxide
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	4.65	ALOGPS
logP	5.72	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.31 m³·mol⁻¹	ChemAxon
Polarizability	65.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

74984305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0330193)

MOL for NP0330193 (9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D MOL for NP0330193 (9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D SDF for NP0330193 (9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D-SDF for NP0330193 (9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

PDB for NP0330193 (9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D PDB for NP0330193 (9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

SMILES for NP0330193 (9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

INCHI for NP0330193 (9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

Structure for NP0330193 (9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D Structure for NP0330193 (9,12-dihydroxy-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)