NP-MRD: Showing NP-Card for Hemiactinomycin (NP0331439)

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Record Information

Version

2.0

Created at

2023-01-12 20:09:17 UTC

Updated at

2024-10-11 07:45:45 UTC

NP-MRD ID

NP0331439

Natural Product DOI

https://doi.org/10.57994/0387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hemiactinomycin

Description

Hemiactinomycin belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Hemiactinomycin was first documented in 2024 (PMID: 36564053). Based on a literature review very few articles have been published on Hemiactinomycin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652301122321092D          

 48 51  0  0  0  0            999 V2000
    5.2094   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2880   -0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -0.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    2.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    3.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    3.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    4.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    0.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -0.7343    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  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
 25 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 40  1  0  0  0  0
 29 41  2  0  0  0  0
 27 42  1  0  0  0  0
 26 43  2  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 17 47  1  0  0  0  0
 13 48  1  0  0  0  0
M  END


  Mrv1652301122321092D          

 48 51  0  0  0  0            999 V2000
    5.2094   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0278   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2880   -0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061   -0.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921    0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6180   -0.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    2.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    3.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    3.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    4.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8356   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737    0.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -0.7343    0.0000 H   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  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
 25 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  2  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 30 40  1  0  0  0  0
 29 41  2  0  0  0  0
 27 42  1  0  0  0  0
 26 43  2  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 17 47  1  0  0  0  0
 13 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331439

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C(=O)C(N([H])C1=O)C(C)C)C(=O)C1=CC=C(C)C2=C1N=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N6O8/c1-16(2)23-31(43)38-13-9-10-21(38)30(42)36(7)14-22(39)37(8)26(17(3)4)32(44)46-19(6)24(29(41)34-23)35-28(40)20-12-11-18(5)27-25(20)33-15-45-27/h11-12,15-17,19,21,23-24,26H,9-10,13-14H2,1-8H3,(H,34,41)(H,35,40)

> <INCHI_KEY>
RULATXHPXHXCPF-UHFFFAOYSA-N

> <FORMULA>
C32H44N6O8

> <MOLECULAR_WEIGHT>
640.738

> <EXACT_MASS>
640.322062401

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.90847055153613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyl-N-[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-1,3-benzoxazole-4-carboxamide

> <JCHEM_LOGP>
0.7686548093333323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.566545822126248

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.97029947657014

> <JCHEM_PKA_STRONGEST_BASIC>
-0.27488865089413694

> <JCHEM_POLAR_SURFACE_AREA>
171.45999999999998

> <JCHEM_REFRACTIVITY>
164.9576

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-7-methyl-1,3-benzoxazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JAN-23         0                                  
HETATM    1  C   UNK     0       9.724  -1.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.129  -2.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.061  -3.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.589  -3.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.184  -2.207   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.252  -0.982   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      12.130   0.284   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.604  -0.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.638  -1.699   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.521  -4.853   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.792   0.050   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.387   1.470   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       7.264  -0.145   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.332   1.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.737  -0.339   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.669  -1.565   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       4.209  -0.534   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.277   0.692   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.749   0.497   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.154  -0.923   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       0.817   1.723   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.718   1.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.071   3.349   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.245   4.148   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.412   3.143   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.940   3.338   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.535   4.758   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.063   4.953   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.658   6.373   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       7.186   6.567   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.118   5.342   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.523   3.921   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.455   2.696   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.860   1.275   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.334   0.832   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.995   3.727   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.646   5.536   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.578   4.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.241   6.956   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.781   7.988   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.726   7.599   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.603   5.984   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.872   2.112   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.681  -0.728   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.560  -1.784   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.614  -1.954   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0       4.804   0.886   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.197  -1.371   0.000  0.00  0.00           H+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    4                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   48                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   47                                                  
CONECT   18   17   19   44                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   43                                                  
CONECT   27   26   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   14   35                                                  
CONECT   35   34                                                            
CONECT   36   32                                                            
CONECT   37   31   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   30                                                            
CONECT   41   29                                                            
CONECT   42   27                                                            
CONECT   43   26                                                            
CONECT   44   18   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   17                                                            
CONECT   48   13                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄N₆O₈

Average Mass

640.7380 Da

Monoisotopic Mass

640.32206 Da

IUPAC Name

7-methyl-N-[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-1,3-benzoxazole-4-carboxamide

Traditional Name

N-{6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl}-7-methyl-1,3-benzoxazole-4-carboxamide

CAS Registry Number

Not Available

SMILES

[H]N(C1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C(=O)C(N([H])C1=O)C(C)C)C(=O)C1=CC=C(C)C2=C1N=CO2

InChI Identifier

InChI=1S/C32H44N6O8/c1-16(2)23-31(43)38-13-9-10-21(38)30(42)36(7)14-22(39)37(8)26(17(3)4)32(44)46-19(6)24(29(41)34-23)35-28(40)20-12-11-18(5)27-25(20)33-15-45-27/h11-12,15-17,19,21,23-24,26H,9-10,13-14H2,1-8H3,(H,34,41)(H,35,40)

InChI Key

RULATXHPXHXCPF-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2023-01-12	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2023-01-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2023-01-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2023-01-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2023-01-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2023-01-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2023-01-12	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CD₃OD, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
antibioticus H41-55		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Fatty acid ester
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Oxazole
Azole
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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	0.77	ChemAxon
pKa (Strongest Acidic)	10.97	ChemAxon
pKa (Strongest Basic)	-0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	171.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	164.96 m³·mol⁻¹	ChemAxon
Polarizability	66.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu T, Xu T, Hu C, Sun D, Zhou G: Hemiactinomycin, an undescribed intermediate of actinomycin biosynthesis from an actinomycetes strain Streptomyces antibioticus H41-55. Nat Prod Res. 2024 May;38(9):1577-1582. doi: 10.1080/14786419.2022.2161541. Epub 2022 Dec 23. [PubMed:36564053 ]

Showing NP-Card for Hemiactinomycin (NP0331439)

MOL for NP0331439 (Hemiactinomycin)

3D MOL for NP0331439 (Hemiactinomycin)

3D SDF for NP0331439 (Hemiactinomycin)

3D-SDF for NP0331439 (Hemiactinomycin)

PDB for NP0331439 (Hemiactinomycin)

3D PDB for NP0331439 (Hemiactinomycin)

SMILES for NP0331439 (Hemiactinomycin)

INCHI for NP0331439 (Hemiactinomycin)

Structure for NP0331439 (Hemiactinomycin)

3D Structure for NP0331439 (Hemiactinomycin)