NP-MRD: Showing NP-Card for unantimycin G2 (NP0333342)

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Record Information

Version

2.0

Created at

2024-06-03 03:48:20 UTC

Updated at

2024-09-03 04:21:59 UTC

NP-MRD ID

NP0333342

Natural Product DOI

https://doi.org/10.57994/2700

Secondary Accession Numbers

None

Natural Product Identification

Common Name

unantimycin G2

Description

Unantimycin G2 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. unantimycin G2 was first documented in 2024 (PMID: 38662398). Based on a literature review very few articles have been published on unantimycin G2.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02152306242D          

 47 49  0  0  1  0            999 V2000
    4.9861    4.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    5.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    5.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1535    4.9344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8588    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714    5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    6.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    3.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    3.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    4.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    4.9034    0.0000 C   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  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 18 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  2  0  0  0  0
 15 34  1  6  0  0  0
 13 35  2  0  0  0  0
  6 36  2  0  0  0  0
 37  2  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
 37 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
M  END


  Mrv2104 02152306242D          

 47 49  0  0  1  0            999 V2000
    4.9861    4.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339    5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    5.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6687    5.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1535    4.9344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8588    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1714    5.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    6.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    3.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987    6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    3.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7331    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    4.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    4.9034    0.0000 C   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  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 18 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  2  0  0  0  0
 15 34  1  6  0  0  0
 13 35  2  0  0  0  0
  6 36  2  0  0  0  0
 37  2  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
 37 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333342

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@@H](OC(=O)[C@@H](NC(=O)C2=CC(F)=CC=C2)[C@@H](C)OC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H42FNO10/c1-8-20(4)28-33(42)44-21(5)26(37-30(39)23-15-12-16-24(36)18-23)31(40)46-27(19(2)3)32(41)45-25(17-22-13-10-9-11-14-22)29(38)35(6,7)34(43)47-28/h9-16,18-21,25-28H,8,17H2,1-7H3,(H,37,39)/t20-,21+,25+,26-,27-,28-/m0/s1

> <INCHI_KEY>
QXBNSCLIWOARAD-HUEVEUKVSA-N

> <FORMULA>
C35H42FNO10

> <MOLECULAR_WEIGHT>
655.716

> <EXACT_MASS>
655.279274719

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.79934006688637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,7R,10S,15R)-15-benzyl-10-[(2S)-butan-2-yl]-7,13,13-trimethyl-2,5,9,12,14-pentaoxo-3-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-fluorobenzamide

> <JCHEM_LOGP>
7.045812690000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.912062846780213

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325158047957162

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4477578295922104

> <JCHEM_POLAR_SURFACE_AREA>
151.36999999999998

> <JCHEM_REFRACTIVITY>
165.52299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,7R,10S,15R)-15-benzyl-10-[(2S)-butan-2-yl]-3-isopropyl-7,13,13-trimethyl-2,5,9,12,14-pentaoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-fluorobenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-FEB-23         0                                  
HETATM    1  O   UNK     0       9.307   8.432   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.090   9.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.566  10.840   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.059  11.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.727  12.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.106  10.840   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.582   9.375   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.353   9.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670   8.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.387  10.750   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.737  11.491   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      16.004  -3.080   0.000  0.00  0.00           F+0
HETATM   23  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.472   7.091   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.011  12.086   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.318   9.211   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.002   8.412   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.035   6.872   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.718   6.074   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.368   6.815   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.335   8.354   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.652   9.153   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   36                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19                                                       
CONECT   26   18                                                            
CONECT   27   16   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27                                                            
CONECT   34   15                                                            
CONECT   35   13                                                            
CONECT   36    6                                                            
CONECT   37    2   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   29   40                                                  
CONECT   40   39                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₂FNO₁₀

Average Mass

655.7160 Da

Monoisotopic Mass

655.27927 Da

IUPAC Name

N-[(3S,6S,7R,10S,15R)-15-benzyl-10-[(2S)-butan-2-yl]-7,13,13-trimethyl-2,5,9,12,14-pentaoxo-3-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-fluorobenzamide

Traditional Name

N-[(3S,6S,7R,10S,15R)-15-benzyl-10-[(2S)-butan-2-yl]-3-isopropyl-7,13,13-trimethyl-2,5,9,12,14-pentaoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-3-fluorobenzamide

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1OC(=O)C(C)(C)C(=O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@@H](OC(=O)[C@@H](NC(=O)C2=CC(F)=CC=C2)[C@@H](C)OC1=O)C(C)C

InChI Identifier

InChI=1S/C35H42FNO10/c1-8-20(4)28-33(42)44-21(5)26(37-30(39)23-15-12-16-24(36)18-23)31(40)46-27(19(2)3)32(41)45-25(17-22-13-10-9-11-14-22)29(38)35(6,7)34(43)47-28/h9-16,18-21,25-28H,8,17H2,1-7H3,(H,37,39)/t20-,21+,25+,26-,27-,28-/m0/s1

InChI Key

QXBNSCLIWOARAD-HUEVEUKVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 800.32494218, C2D6OS, simulated)	545627089@qq.com	Not Available	Li zhengyuan	2024-06-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
conglobatus RJ2		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
Tetracarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Benzamide
Benzoyl
Alpha-acyloxy ketone
Halobenzene
Fluorobenzene
Fatty acid ester
Beta-keto acid
Fatty acyl
Benzenoid
N-acyl-amine
Monosaccharide
Keto acid
Monocyclic benzene moiety
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Fluoroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl fluoride
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen 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	7.05	ChemAxon
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	165.52 m³·mol⁻¹	ChemAxon
Polarizability	66.8 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for unantimycin G2 (NP0333342)

MOL for NP0333342 (unantimycin G2)

3D MOL for NP0333342 (unantimycin G2)

3D SDF for NP0333342 (unantimycin G2)

3D-SDF for NP0333342 (unantimycin G2)

PDB for NP0333342 (unantimycin G2)

3D PDB for NP0333342 (unantimycin G2)

SMILES for NP0333342 (unantimycin G2)

INCHI for NP0333342 (unantimycin G2)

Structure for NP0333342 (unantimycin G2)

3D Structure for NP0333342 (unantimycin G2)