NP-MRD: Showing NP-Card for drymariamide G (NP0332781)

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Record Information

Version

2.0

Created at

2024-04-20 00:55:57 UTC

Updated at

2024-09-03 04:20:17 UTC

NP-MRD ID

NP0332781

Natural Product DOI

https://doi.org/10.57994/2052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

drymariamide G

Description

Drymariamide G 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 drymariamide G.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022303322D          

 49 53  0  0  1  0            999 V2000
    2.2842    0.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    0.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4963   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -2.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    1.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    1.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4068    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683    1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    2.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057    3.4276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3062    3.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937    4.1844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    4.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4326    4.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    4.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    4.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    5.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    5.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    1.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453   -0.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    2.1423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5331    2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    2.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    3.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    3.5989    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  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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
 33 38  1  0  0  0  0
 29 39  2  0  0  0  0
 26 40  2  0  0  0  0
 20 41  2  0  0  0  0
 13 42  2  0  0  0  0
 43  2  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 47  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 31 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END


  Mrv2104 01022303322D          

 49 53  0  0  1  0            999 V2000
    2.2842    0.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    0.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4963   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -2.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    0.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947    1.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    1.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4068    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2313    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683    1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    2.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057    3.4276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3062    3.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640    2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1182    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2937    4.1844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9061    4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    4.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4326    4.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711    4.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    4.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    5.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    5.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206    5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    1.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453   -0.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    2.1423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5331    2.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    2.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832    3.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    3.5989    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  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  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
 33 38  1  0  0  0  0
 29 39  2  0  0  0  0
 26 40  2  0  0  0  0
 20 41  2  0  0  0  0
 13 42  2  0  0  0  0
 43  2  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 47  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 31 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H46N6O7/c1-22(2)18-27-35(48)41-16-6-10-29(41)33(46)37-21-31(44)38-28(20-23-8-4-3-5-9-23)36(49)42-17-7-11-30(42)34(47)39-26(32(45)40-27)19-24-12-14-25(43)15-13-24/h3-5,8-9,12-15,22,26-30,43H,6-7,10-11,16-21H2,1-2H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)/t26-,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
QASUZVIAULKZRA-IIZANFQQSA-N

> <FORMULA>
C36H46N6O7

> <MOLECULAR_WEIGHT>
674.799

> <EXACT_MASS>
674.342797845

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.6111418427682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15S,21S)-15-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

> <JCHEM_LOGP>
1.0206504989999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.683468580035195

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.468183274186714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106298831847117

> <JCHEM_POLAR_SURFACE_AREA>
177.24999999999997

> <JCHEM_REFRACTIVITY>
179.56119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15S,21S)-15-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0       4.264   1.333   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.080   2.639   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.619   2.586   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.342   1.226   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.526  -0.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.250  -1.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.789  -1.493   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.512  -2.852   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.696  -4.158   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.420  -5.518   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.157  -4.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.434  -2.745   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.881   1.173   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.697   2.479   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.236   2.426   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.959   1.067   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.498   1.013   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.314   2.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.222  -0.346   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.892   3.584   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.328   5.092   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      12.144   6.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.638   6.026   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.746   4.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.318   3.912   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.421   7.758   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.881   7.811   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.158   9.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.619   9.224   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       6.803   7.918   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.264   7.971   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.541   9.330   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.002   9.384   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.186   8.077   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.647   8.131   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.076   9.490   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.739  10.797   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.278  10.743   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.896  10.583   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.236   9.064   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      13.591   3.679   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.605  -0.186   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.356   3.999   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.862   4.371   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.754   5.907   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.022   6.336   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       5.172   5.305   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       4.449   6.665   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.909   6.718   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
CONECT   13    4   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   41                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   22   27   40                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   48                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   29                                                            
CONECT   40   26                                                            
CONECT   41   20                                                            
CONECT   42   13                                                            
CONECT   43    2   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   43   46   48                                                  
CONECT   48   47   31   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆N₆O₇

Average Mass

674.7990 Da

Monoisotopic Mass

674.34280 Da

IUPAC Name

(3S,6S,9S,15S,21S)-15-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

Traditional Name

(3S,6S,9S,15S,21S)-15-benzyl-6-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosane-2,5,8,14,17,20-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C36H46N6O7/c1-22(2)18-27-35(48)41-16-6-10-29(41)33(46)37-21-31(44)38-28(20-23-8-4-3-5-9-23)36(49)42-17-7-11-30(42)34(47)39-26(32(45)40-27)19-24-12-14-25(43)15-13-24/h3-5,8-9,12-15,22,26-30,43H,6-7,10-11,16-21H2,1-2H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)/t26-,27-,28-,29-,30-/m0/s1

InChI Key

QASUZVIAULKZRA-IIZANFQQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	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
Drymaria Drymaria cordata		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
Cyclic alpha peptide
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.02	ChemAxon
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.25 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.56 m³·mol⁻¹	ChemAxon
Polarizability	70.61 Å³	ChemAxon
Number of Rings	5	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 drymariamide G (NP0332781)

MOL for NP0332781 (drymariamide G)

3D MOL for NP0332781 (drymariamide G)

3D SDF for NP0332781 (drymariamide G)

3D-SDF for NP0332781 (drymariamide G)

PDB for NP0332781 (drymariamide G)

3D PDB for NP0332781 (drymariamide G)

SMILES for NP0332781 (drymariamide G)

INCHI for NP0332781 (drymariamide G)

Structure for NP0332781 (drymariamide G)

3D Structure for NP0332781 (drymariamide G)